NIST 08031214523D 1 1.00000 -1100.73438 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 84 83 0 0 0 0 0 0 0 0999 V2000 77.9186 86.6579 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 78.7529 87.9162 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 77.9797 89.2205 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 80.0909 87.8298 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 77.2897 86.1656 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 77.6364 89.8113 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 81.0933 88.9337 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 76.4121 84.9002 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 76.7765 91.0948 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 82.3199 88.8632 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 77.2670 83.6307 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 75.5457 84.7433 2.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 77.5823 92.3137 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 76.1946 91.3645 -2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 81.9074 89.0893 -1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 83.3825 89.8705 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 76.7299 82.5802 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 76.8664 93.3125 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 82.6359 88.2745 -3.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 76.6936 83.1697 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 77.6990 81.3803 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 75.3229 82.0803 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 76.5157 92.6298 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 77.8422 94.4728 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 75.5831 93.8890 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 82.3124 86.7729 -2.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 82.1103 88.7681 -4.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 84.1636 88.4702 -2.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 77.1099 86.8421 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 78.5411 85.8643 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 77.0398 89.0470 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 78.5336 89.9578 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 80.5324 86.8331 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 78.0917 85.9778 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 76.6788 86.9741 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 78.5674 90.0175 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 77.1048 89.0486 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 80.6242 89.9205 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 81.4673 88.8788 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 75.7354 85.0629 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 75.9349 90.8994 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 82.7434 87.8534 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 78.2625 83.9295 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 77.4401 83.1248 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 74.9148 83.8501 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 74.8894 85.6109 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 76.1783 84.6583 3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 78.4754 91.9575 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 77.9623 92.8766 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 75.5884 92.2753 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 75.5630 90.5321 -2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 77.0008 91.4841 -3.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 80.8374 88.8654 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 82.0151 90.1602 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 84.2752 89.8548 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 83.6977 89.6609 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 82.9811 90.8923 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 76.3547 82.4171 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 76.0120 84.0246 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 77.6889 83.5082 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 77.3856 80.6146 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 77.7395 80.9104 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 78.7177 81.6900 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 75.3108 81.6486 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 74.5807 82.8859 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 74.9906 81.3016 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 76.0499 93.3446 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 75.8135 91.7994 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 77.4136 92.2321 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 77.4004 95.1998 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 78.1037 95.0062 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 78.7735 94.1071 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 75.7940 94.3855 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 74.8320 93.1122 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 75.1294 94.6328 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 82.7754 86.2020 -3.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 82.6834 86.3562 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 81.2304 86.5979 -2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 82.5677 88.2085 -5.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 82.3368 89.8310 -4.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 81.0228 88.6442 -4.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 84.4335 89.5299 -3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 84.6022 88.0862 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 84.6404 87.9365 -3.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 2 0 3 6 1 0 4 7 1 0 5 8 1 0 6 9 1 0 7 10 1 0 8 11 1 0 8 12 1 0 9 13 1 0 9 14 1 0 10 15 1 0 10 16 1 0 11 17 1 0 13 18 1 0 15 19 1 0 17 20 1 0 17 21 1 0 17 22 1 0 18 23 1 0 18 24 1 0 18 25 1 0 19 26 1 0 19 27 1 0 19 28 1 0 1 29 1 0 1 30 1 0 3 31 1 0 3 32 1 0 4 33 1 0 5 34 1 0 5 35 1 0 6 36 1 0 6 37 1 0 7 38 1 0 7 39 1 0 8 40 1 0 9 41 1 0 10 42 1 0 11 43 1 0 11 44 1 0 12 45 1 0 12 46 1 0 12 47 1 0 13 48 1 0 13 49 1 0 14 50 1 0 14 51 1 0 14 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 16 57 1 0 20 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 21 63 1 0 22 64 1 0 22 65 1 0 22 66 1 0 23 67 1 0 23 68 1 0 23 69 1 0 24 70 1 0 24 71 1 0 24 72 1 0 25 73 1 0 25 74 1 0 25 75 1 0 26 76 1 0 26 77 1 0 26 78 1 0 27 79 1 0 27 80 1 0 27 81 1 0 28 82 1 0 28 83 1 0 28 84 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-08-03 > 55255-73-7 > B3LYP/6-31G* > 0.2996 debye > -1100.73438270 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.5396 0.0000 13.1740 0.0005 17.4219 0.0004 22.3717 0.0002 24.7190 0.0032 29.9092 0.0011 36.5074 0.0023 39.9401 0.0015 45.8258 0.0040 62.3702 0.0010 63.1860 0.0296 95.4468 0.1088 102.4136 0.0073 130.8638 0.0257 133.3647 0.0098 146.9188 0.0178 169.2534 0.0160 179.3305 0.0097 191.0896 0.0169 193.3611 0.0263 193.8303 0.1475 211.1066 0.0491 226.1659 0.0560 229.0039 0.0316 233.9901 0.0064 239.0066 0.0435 241.0199 0.0324 252.6773 0.0321 256.8992 0.1593 259.4713 0.0771 269.7991 0.0476 272.8993 0.0593 274.6058 0.0858 288.2283 0.0549 291.4731 0.0196 294.4203 0.0388 302.0736 0.0906 314.3675 0.1186 315.5819 0.1067 327.4585 0.0115 339.1024 0.0414 346.4388 0.1606 349.7675 0.1535 357.6927 0.0782 366.8910 0.3039 376.6981 0.5438 388.4288 0.0838 398.2057 0.1253 401.2829 0.0345 414.5694 0.1156 417.3302 0.0492 419.9141 0.1082 429.5827 0.4960 431.4914 0.8719 451.3554 0.4615 464.7971 0.1677 468.1053 0.1546 494.2035 0.1408 500.7552 0.4360 509.6196 0.6372 531.4021 1.0757 574.8854 4.1583 658.8665 4.8465 738.5900 0.9039 741.5969 0.5086 742.7550 0.2994 773.8794 0.9300 782.8184 0.9982 807.5367 3.6744 851.9061 0.4087 862.2933 1.1547 868.0413 0.2355 877.1045 1.0739 881.9779 3.0763 882.8082 2.0483 896.2819 4.1871 913.3535 0.5012 922.1072 0.1743 924.5358 2.5629 941.1877 1.1256 943.3171 0.3325 943.5771 1.7839 945.2348 0.0344 945.4144 0.0327 945.9018 0.0250 950.6112 5.0661 970.7287 4.7061 970.9133 1.5490 972.9587 1.7256 973.7146 1.0573 974.4474 0.0335 974.9361 0.9511 979.2237 2.6843 994.5277 1.0829 1025.3717 1.1405 1027.1494 0.7706 1037.8525 0.8519 1044.2037 0.2634 1046.4056 2.5133 1047.3098 0.4559 1050.8947 0.3151 1052.8797 0.2023 1068.7224 4.4511 1086.8140 0.3914 1103.8979 2.2233 1116.3930 0.4211 1119.1634 0.2476 1119.7476 0.1183 1140.0154 1.0043 1152.1637 4.8442 1157.3805 1.3934 1161.7543 8.1255 1176.6928 3.8048 1203.9215 2.1012 1209.4191 2.3096 1233.4072 8.2160 1234.5653 5.8303 1236.0364 6.1356 1243.0678 2.0160 1250.2907 5.6932 1254.2523 12.4047 1267.5408 10.5181 1283.1982 7.7852 1284.3718 20.8420 1285.8150 0.2344 1296.6198 1.0181 1299.1316 0.0466 1312.8320 7.7394 1320.7453 3.2787 1325.1826 0.7602 1333.0175 3.0866 1335.4083 1.0764 1337.4514 1.0390 1359.9788 0.0749 1361.2922 0.9359 1363.1616 1.0016 1370.3172 0.3320 1373.2204 2.5669 1393.3532 0.5909 1404.2113 3.1088 1405.8561 1.4867 1408.4554 1.4583 1410.3208 3.6674 1411.5317 5.3307 1420.2612 4.2783 1427.7322 6.6314 1427.7676 4.1944 1428.3977 5.7029 1430.1500 2.3231 1430.2279 5.0579 1430.5778 4.0836 1438.5519 6.2333 1439.3455 4.6541 1441.7363 5.6305 1459.0965 5.3882 1459.2720 4.8977 1459.6483 3.2667 1503.5304 0.3738 1506.4293 4.3047 1509.9996 1.0737 1511.0662 0.2113 1512.2619 0.3824 1513.1238 0.6475 1513.6155 0.1425 1513.9076 0.2212 1514.9119 0.0992 1517.8842 1.1081 1518.2534 0.8041 1518.8635 1.1287 1520.8716 0.6311 1521.4052 0.6918 1523.3382 1.7391 1528.1408 2.4683 1528.4203 2.4028 1530.2099 0.6973 1530.4998 6.2906 1530.7847 3.3134 1532.0385 3.0295 1532.5709 5.6609 1534.0291 6.4872 1538.4969 6.5934 1538.6090 4.8135 1539.8703 4.4857 1541.4488 3.7340 1541.7950 6.0770 1542.1209 4.0802 1549.5068 13.6521 1550.8174 15.8093 1551.1029 12.2141 1735.4894 4.9468 2999.0467 34.0861 3013.1853 8.0430 3014.3726 6.1026 3016.1110 3.0347 3017.0164 4.7823 3020.1502 8.1316 3021.3400 9.6779 3022.7983 21.1944 3027.0346 10.6527 3027.8739 35.6376 3034.2646 36.6791 3034.4110 10.4149 3034.4522 63.4915 3035.2186 17.7402 3036.6566 33.9350 3036.9541 20.0133 3037.4975 24.0392 3040.9051 44.5838 3041.4035 3.4649 3041.9242 139.1149 3044.7366 9.4457 3045.1114 9.4818 3045.6657 6.9016 3054.9680 35.8831 3056.8851 21.8081 3058.4486 24.5917 3060.2876 37.1627 3063.1809 4.9657 3069.4012 21.9796 3082.1882 45.9777 3097.1309 1.5059 3097.1881 17.5824 3098.0243 4.6215 3098.1920 10.3399 3098.6854 29.2980 3099.3174 0.2092 3099.4565 2.8362 3100.0955 9.5901 3100.1864 28.1069 3100.9186 56.9830 3103.3474 43.6113 3103.5506 26.3090 3103.6880 46.2590 3106.5992 92.4078 3106.6778 223.2764 3106.9986 22.3054 3109.3502 32.7039 3109.8482 18.9958 3110.8344 26.9281 3112.3783 58.9458 3113.1820 75.9835 3115.4861 67.8684 3115.7901 55.6790 3126.9414 30.9931 3127.6138 30.9999 3134.2472 29.2337 > 0.13299 GHz 0.08600 GHz 0.06030 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$