NIST 08031215083D 1 1.00000 -621.95695 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 37 0 0 0 0 0 0 0 0999 V2000 6.0409 2.2855 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 1.3233 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 0.1115 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 -0.2007 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 0.8036 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0206 2.0189 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 0.5778 -2.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8905 -1.5567 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 -1.2134 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 -2.2657 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -1.5050 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -3.4642 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 -2.7825 2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 -2.4981 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -2.2492 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 3.2352 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1571 1.5052 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 -0.6159 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 2.7613 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 1.3629 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 -0.4967 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -0.6525 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 -2.1487 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -0.6223 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 -1.1648 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -4.0635 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -4.1300 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -3.1371 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 -3.4069 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -1.9489 2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 -3.3881 2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -2.6448 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 -2.1291 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -3.4823 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 -2.3203 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 -3.2658 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 -1.6960 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 8 14 1 0 8 15 1 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 1 16 1 0 2 17 1 0 3 18 1 0 6 19 1 0 7 20 1 0 9 21 1 0 9 22 1 0 11 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 12 27 1 0 12 28 1 0 13 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 14 34 1 0 15 35 1 0 15 36 1 0 15 37 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 > 3884-95-5 > B3LYP/6-31G* > 1.4094 debye > -621.956952180 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.1776 0.0197 56.3929 0.1265 84.5074 0.4677 116.2308 0.0078 171.6542 0.4789 208.4408 0.3128 226.5346 0.0981 235.1394 0.9514 242.5340 0.8448 261.6821 1.0308 268.9172 0.1787 287.6127 6.1143 307.6163 1.3877 308.9882 1.7992 338.1785 82.3997 356.3372 2.1446 361.5692 4.6838 382.7770 0.7633 384.3867 0.6878 395.8166 0.8823 413.3272 0.1029 443.0940 1.2543 469.5668 0.4273 508.1640 3.5447 524.7336 4.6582 557.8080 1.9320 578.1213 0.3330 623.9007 1.0822 713.3459 0.4487 725.4697 1.3271 758.8320 33.7520 763.8921 15.8256 812.4790 4.4581 844.4427 1.5716 849.9285 9.3778 870.4789 1.8621 921.1551 2.8299 932.5456 0.1681 942.6496 0.0560 954.2615 0.3287 958.7298 2.2722 966.4561 0.0675 972.0220 0.2194 987.6656 5.7934 1035.6677 0.7864 1061.6983 0.0788 1064.5323 0.0839 1080.4499 12.7328 1102.4482 15.3743 1141.5602 5.0932 1159.0576 38.4666 1195.5375 7.3731 1214.4828 15.3572 1222.6410 45.2597 1231.3669 1.2457 1256.4121 4.9521 1265.2131 11.7436 1280.5872 22.4470 1283.9512 43.9797 1333.8849 40.9432 1375.5047 0.3299 1383.0517 41.1610 1405.1178 7.7369 1424.8694 2.8566 1428.1959 4.1869 1430.5940 10.7614 1451.3088 8.9478 1460.0282 2.9058 1492.1035 53.5719 1506.1296 0.1930 1511.8738 2.0081 1516.3301 0.4291 1519.2143 1.6742 1526.5034 3.1605 1527.1919 0.3435 1535.5303 2.0177 1538.3320 4.3642 1548.0327 13.4324 1550.2239 5.9054 1553.6808 18.8018 1556.9715 5.1690 1642.6724 5.1952 1662.4334 14.8888 3029.5211 15.3326 3034.1769 34.2219 3039.2406 30.4827 3047.1110 27.0977 3052.3359 20.2773 3062.2022 25.2415 3094.5031 4.1940 3098.2995 12.6284 3102.1346 14.9560 3105.0735 117.8487 3109.4442 22.3829 3115.2116 46.9856 3118.0624 36.9063 3129.5313 4.3794 3136.0081 54.8476 3145.5717 33.0162 3153.7470 20.0018 3171.4536 12.5963 3190.1272 8.3347 3207.0804 28.3415 3236.4171 10.7226 3746.9434 34.7929 > 1.07278 GHz 0.35846 GHz 0.33311 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$