NIST 07061518553D 1 1.00000 -1011.93191 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 63 62 0 0 0 0 0 0 0 0999 V2000 -0.2905 -0.1622 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 0.6089 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 2.1119 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 2.8918 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 4.3945 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 5.1741 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 6.6762 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 7.4559 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 8.9575 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 9.7376 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5851 11.2386 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8880 12.0195 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7572 13.5199 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 14.3012 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9268 15.8010 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2366 16.5755 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0855 18.0694 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3771 18.8459 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1712 20.1706 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 18.3739 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3223 21.0457 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3509 21.6809 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1892 22.4530 -1.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -1.2313 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 -0.0618 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 0.2118 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 0.4606 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 0.1885 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 2.2595 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 2.5326 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 2.7437 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 2.4699 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 4.5419 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 4.8174 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 5.0276 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 4.7508 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9148 6.8217 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 7.1008 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 7.3115 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3344 7.0312 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 9.1007 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 9.3836 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 9.5954 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5063 9.3119 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 11.3795 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 11.6658 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 11.8793 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6765 11.5933 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4087 13.6589 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 13.9477 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4130 14.1630 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8446 13.8758 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5678 15.9387 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1490 16.2286 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6025 16.4454 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 16.1593 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 18.2373 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3294 18.5283 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1698 21.8071 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2330 20.4764 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2028 22.3666 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 20.8950 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4306 21.8671 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 2 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 5 34 1 0 6 35 1 0 6 36 1 0 7 37 1 0 7 38 1 0 8 39 1 0 8 40 1 0 9 41 1 0 9 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 11 46 1 0 12 47 1 0 12 48 1 0 13 49 1 0 13 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 17 57 1 0 17 58 1 0 21 59 1 0 21 60 1 0 22 61 1 0 22 62 1 0 23 63 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. > 2015-07-06 > 111-60-4 > B3LYP/6-31G* > 1.7518 debye > -1011.93191389 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 5.1996 0.0070 7.8586 0.0593 16.8388 0.0563 22.2538 0.0626 31.6702 0.1843 32.7632 0.2415 40.9898 1.2246 47.2143 0.9061 54.9603 0.1122 65.8793 0.1397 69.3093 0.1102 79.5695 0.2216 90.9139 0.1760 101.8217 0.2977 104.9990 0.2103 114.0354 0.0205 119.7602 0.1608 129.6402 1.3317 139.4003 1.1311 142.4965 1.0167 156.4879 0.1467 161.1889 0.0181 169.1261 1.8352 171.6080 0.4974 173.9062 0.0009 216.8572 0.0794 224.0997 1.9293 249.0240 0.0006 266.4212 10.3046 294.8805 2.3847 321.0607 3.2940 350.6819 4.1718 384.0014 62.9449 400.9740 38.5145 412.3697 9.9113 440.2502 14.6823 475.1364 0.4566 486.0389 5.5202 515.7863 1.4243 519.4076 0.1546 534.8610 0.4642 588.8165 6.5916 699.0926 4.9424 737.4368 2.0701 737.8188 0.9221 738.3327 9.8605 739.1684 0.5104 743.9023 1.2767 753.7761 0.0951 770.2583 1.3653 794.2310 0.2788 823.7912 1.4382 840.9873 17.1118 858.3735 0.3104 892.9192 8.6405 896.3683 2.1159 904.8067 1.5297 935.9439 0.1045 947.4106 10.8709 975.7178 0.7468 984.0523 0.0367 988.3613 0.0227 1006.4288 0.3609 1011.3761 5.1679 1013.6674 0.3218 1027.2854 25.3098 1035.0634 4.2784 1046.8597 12.8421 1047.2860 1.9307 1056.8586 11.3109 1067.9259 3.6221 1069.0879 1.7508 1070.6772 0.9803 1071.9684 0.1087 1072.6393 0.0303 1073.9813 0.7913 1075.5150 0.5147 1090.9712 44.7035 1098.4183 59.4740 1125.7352 11.0420 1141.3963 2.6265 1149.2479 2.0928 1152.2836 0.2371 1185.9445 415.9814 1220.8950 0.0005 1227.4405 2.3222 1232.7806 2.8109 1234.9019 24.4640 1249.5930 16.6485 1251.6150 10.0149 1270.8755 1.2797 1273.3759 10.9939 1291.5710 0.8095 1295.5492 20.8869 1309.8341 19.3213 1310.8523 1.4268 1318.4541 21.7706 1327.0641 0.1488 1336.0488 0.0335 1338.6316 0.2163 1339.9700 19.5661 1340.8111 6.2523 1345.2463 0.2098 1347.6973 0.2641 1352.2008 0.0003 1353.4776 0.0455 1357.1091 0.0228 1357.3058 0.0283 1361.4340 12.4992 1381.0236 18.0246 1397.3810 3.1152 1399.9255 10.8674 1410.3485 12.3479 1417.9356 3.6906 1423.5175 0.6600 1423.9920 1.2781 1425.7688 0.4221 1427.5773 2.0535 1427.8525 0.3202 1433.0050 20.3442 1441.2586 0.9969 1445.2713 51.0346 1490.1373 11.5642 1502.7462 14.8791 1511.7901 0.0663 1511.9197 0.0116 1513.0856 0.0926 1513.5486 0.0092 1515.0472 0.4497 1515.6170 0.1124 1517.0810 0.0937 1517.9894 0.2490 1521.5614 0.8148 1525.7526 0.5332 1529.6451 5.5259 1530.0097 1.4572 1530.2829 0.8937 1534.7187 0.7760 1538.7844 0.4549 1542.1892 1.4062 1544.7469 0.1441 1546.3620 7.1463 1827.5430 172.4575 3009.3290 0.1084 3009.4814 0.0137 3010.2311 1.0034 3010.5027 0.2940 3011.6935 1.3132 3012.3689 0.5271 3013.2467 1.1826 3014.4773 1.7835 3015.1971 0.8376 3015.2358 41.8333 3018.5700 0.0305 3022.1669 5.5592 3025.5063 0.8309 3028.0812 14.7830 3029.4877 393.5104 3030.2722 0.7127 3030.4922 0.8392 3031.1947 0.1852 3032.4844 0.3183 3034.4432 1.0368 3037.3225 0.7340 3041.2084 0.8270 3041.3505 44.1192 3042.8238 5.7726 3046.8885 0.7076 3053.0754 0.4905 3055.4793 40.3125 3059.2948 4.1992 3065.0738 0.0877 3069.5137 16.8279 3071.7449 6.4201 3075.5954 3.5477 3078.7515 381.8333 3094.3127 6.2102 3098.5130 65.7028 3105.9800 69.8927 3107.5942 60.2081 3110.3633 45.8091 3159.2130 10.4300 3734.8995 16.4487 > 2.10657 GHz 0.02395 GHz 0.02387 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$