NIST 08031215093D 1 1.00000 -2067.53560 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 62 65 0 0 0 0 0 0 0 0999 V2000 7.2764 3.3854 -10.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8376 3.4563 -9.5769 P 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 3.4700 -8.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 3.3935 -6.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7336 3.0487 -5.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 2.9657 -4.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9043 2.5869 -3.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 2.5621 -2.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6873 2.1270 -0.6068 P 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 0.3483 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0759 5.1084 -9.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 2.3698 -9.8121 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2818 2.9848 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7031 2.4798 0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 -0.4352 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4489 -1.8148 -1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4228 -2.4259 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 -1.6556 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 -0.2757 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4630 2.6292 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6358 3.3569 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6383 4.4437 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4687 4.7996 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2953 4.0733 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 6.2715 -9.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1178 7.5145 -9.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 7.6055 -9.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1697 6.4521 -10.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 5.2064 -10.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 2.7323 -11.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1700 2.6648 -12.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3991 3.2451 -12.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5723 3.8881 -11.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5159 3.9597 -10.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 2.6274 -7.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 4.3597 -6.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 3.8077 -5.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2253 2.0933 -5.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 2.2248 -4.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 3.9273 -4.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7153 3.3179 -3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3543 1.6000 -3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 0.0380 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8379 -2.4123 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5727 -3.5008 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9567 -2.1293 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6189 0.3169 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4762 1.7741 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 3.0727 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5529 5.0081 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4716 5.6396 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3822 4.3293 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 6.2053 -8.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 8.4117 -9.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 8.5755 -10.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 6.5215 -10.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 4.2999 -10.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1574 2.2664 -12.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0370 2.1546 -13.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2243 3.1915 -13.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5327 4.3292 -11.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 4.4411 -9.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 4 5 1 0 9 10 1 0 2 3 1 0 2 11 1 0 5 6 1 0 2 12 2 0 1 2 1 0 9 13 1 0 6 7 1 0 9 14 2 0 3 4 1 0 7 8 1 0 10 19 2 0 19 18 1 0 18 17 2 0 17 16 1 0 16 15 2 0 10 15 1 0 13 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 13 24 2 0 11 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 11 29 2 0 1 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 1 34 2 0 4 35 1 0 4 36 1 0 5 37 1 0 5 38 1 0 6 39 1 0 6 40 1 0 7 41 1 0 7 42 1 0 15 43 1 0 16 44 1 0 17 45 1 0 18 46 1 0 19 47 1 0 20 48 1 0 21 49 1 0 22 50 1 0 23 51 1 0 24 52 1 0 25 53 1 0 26 54 1 0 27 55 1 0 28 56 1 0 29 57 1 0 30 58 1 0 31 59 1 0 32 60 1 0 33 61 1 0 34 62 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 > 4151-25-1 > B3LYP/6-31G* > 6.4565 debye > -2067.53559601 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 5.5210 0.3385 8.8795 0.3313 16.4537 0.3020 19.7106 0.0362 22.5936 0.0459 30.7998 0.1263 34.5740 0.3366 43.1364 0.9139 49.3822 0.2373 55.1131 0.3545 63.9380 0.1827 70.0755 0.1643 76.7361 2.1653 97.5797 1.3099 115.6749 1.3859 129.9082 1.6947 135.4121 0.2608 154.2818 1.5860 166.6957 1.2483 171.4335 1.0925 173.9529 3.4193 187.3130 5.8032 205.9001 6.3105 239.0657 1.6185 254.8920 0.2353 265.1068 1.6536 280.4578 6.4593 285.7167 6.3357 290.9084 2.7547 302.0498 3.9138 313.9357 15.1503 359.3452 5.6834 376.4502 6.8573 408.9737 0.0315 409.6705 0.0856 413.0793 0.0589 415.8616 0.1414 419.4666 3.2163 446.2906 15.2345 453.9851 1.5531 470.0593 4.8148 478.6105 6.3570 521.2965 42.3969 525.0366 29.6752 544.0423 79.0667 549.4326 179.4513 570.6019 129.6896 631.2452 0.0602 631.5425 0.0399 632.3190 0.1251 632.4243 0.1040 697.0179 0.8237 703.9270 3.4782 707.3094 8.8363 711.1358 41.9111 712.3897 34.5827 712.8481 24.4860 737.2628 69.3160 737.6383 92.3237 763.8689 7.9973 764.6806 7.8251 765.5517 11.8743 765.6663 21.1469 767.8907 27.3288 809.6203 91.6079 823.9350 102.5852 828.6199 205.1482 867.2577 0.0455 871.0141 0.3158 871.5723 0.7181 874.6524 0.0158 939.7221 0.2484 944.1358 1.3399 945.9254 0.3480 947.6939 0.1711 957.2007 1.8909 981.5960 0.0209 984.2029 0.1766 985.1530 0.0113 988.5319 0.0982 1006.1823 0.9781 1006.9736 1.0438 1009.5036 0.3191 1012.0156 0.2472 1014.2973 116.2759 1015.3504 4.6743 1015.7468 4.6420 1016.2160 6.2364 1023.2295 238.8075 1053.5751 0.9266 1054.1169 0.3297 1055.4164 0.2249 1055.6172 0.4848 1057.0192 0.0889 1065.5338 113.7416 1078.2429 402.6961 1107.6662 0.3997 1108.6348 4.7340 1111.0332 9.2467 1111.8222 1.1971 1117.4651 0.5953 1124.2785 42.0914 1126.9456 18.8773 1139.0545 104.1941 1140.6770 93.4183 1187.9129 0.7367 1195.2370 0.0177 1195.6968 0.0901 1195.8188 0.0225 1196.3003 0.1059 1215.3809 5.1440 1217.3508 6.4754 1218.0657 1.0326 1219.7090 0.6707 1236.4764 2.5627 1249.3060 116.8747 1258.5965 165.1890 1283.9382 4.6102 1310.8107 0.2664 1331.1606 3.5052 1332.8120 0.0702 1336.6011 0.1475 1337.6206 2.7635 1339.6193 3.2216 1346.2636 2.2288 1363.9867 0.6470 1366.2880 1.9904 1367.2097 2.4868 1367.4725 0.6503 1385.5055 0.3124 1443.6149 35.4154 1448.2780 3.2479 1481.2359 17.7360 1482.6284 1.2861 1484.7022 13.7968 1486.2449 26.3347 1522.4879 0.1966 1530.3549 1.7923 1532.1403 1.3501 1532.2477 1.4819 1533.9001 1.3216 1534.8871 1.8590 1547.1572 0.3452 1552.6401 4.7969 1632.2816 0.3767 1632.6132 0.0281 1634.1048 0.1671 1636.1243 0.0139 1650.8337 2.9173 1651.0442 3.0933 1652.6629 2.4215 1652.8967 2.8641 3030.1220 13.6142 3042.2123 1.7723 3045.6574 9.8767 3055.3377 54.9748 3071.6685 5.8331 3077.7381 5.5992 3098.0275 7.9507 3111.8228 63.7820 3183.6283 0.9038 3183.9723 0.2395 3184.6759 0.0630 3185.5865 0.1505 3191.9500 4.8971 3193.0280 4.8268 3194.0740 3.9080 3195.3211 15.3853 3200.8571 31.1393 3201.9427 23.5062 3202.3140 9.8822 3205.9574 21.7157 3209.9664 14.6069 3210.2154 27.5006 3210.3110 16.6768 3215.5325 15.2762 3216.3538 16.3507 3218.6503 10.0104 3219.9933 7.1952 3220.8265 8.6276 > 0.16090 GHz 0.03829 GHz 0.03706 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$