NIST 08021421483D 1 1.00000 -587.25665 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 41 42 0 0 0 0 0 0 0 0999 V2000 0.5095 3.3617 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 3.3996 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 1.9407 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 1.1407 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 0.5213 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 2.8240 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 1.2958 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 0.8262 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 2.0875 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 3.2284 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6674 4.6324 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -0.9868 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 4.1010 2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 5.5401 2.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 4.1464 2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 3.9288 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 4.4464 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 2.8867 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 2.0255 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 1.3534 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 0.3434 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 1.7958 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 3.1965 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3699 -0.0014 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 0.4659 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0819 2.0555 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 2.2177 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 3.1480 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 5.4075 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.8237 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 4.7619 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 -1.3810 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 -1.4015 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -1.3903 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 3.5360 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 6.0477 3.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 5.5803 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 6.1265 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 4.7448 3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 3.1567 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 4.6113 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 4 3 1 0 6 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 6 10 1 0 7 5 2 0 10 11 1 0 5 4 1 0 5 12 1 0 7 6 1 0 1 13 1 0 13 14 1 0 3 1 1 0 13 15 1 0 1 16 1 0 2 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 4 21 1 0 4 22 1 0 6 23 1 0 8 24 1 0 8 25 1 0 9 26 1 0 9 27 1 0 10 28 1 0 11 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 15 41 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. > 2014-08-02 > R407813 > B3LYP/6-31G* > 0.0193 debye > -587.256653142 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.5482 0.0000 54.8027 0.0145 100.4241 0.0143 120.5773 0.0134 141.6322 0.1029 162.4404 0.7552 169.6251 0.0558 187.9815 0.0972 206.5065 0.0085 221.9394 0.0209 238.8019 0.3604 262.1819 0.0237 281.0870 0.1097 303.1655 0.2931 328.3517 0.2019 331.7797 0.2272 352.0172 0.1900 384.9890 0.0672 409.2318 0.0835 449.0441 1.0147 461.0175 0.6428 480.2434 0.0106 510.3805 1.7131 522.4785 0.8754 566.6162 0.6170 584.5770 2.2155 631.1826 0.4249 756.4499 0.8075 800.9697 0.4158 819.4006 0.0031 840.0465 1.6593 860.0539 0.1757 885.8323 0.7025 927.7782 0.4711 938.7381 2.1686 940.8544 1.1260 945.1993 2.4169 961.6752 2.2729 969.1335 1.7072 976.5065 0.3407 1004.2669 1.2329 1011.2230 0.2331 1030.2931 1.1475 1050.1925 0.8039 1061.0099 9.2172 1079.1726 1.2831 1097.0388 1.2728 1105.3669 0.7325 1116.7132 0.1509 1134.7142 1.5523 1157.7702 2.7743 1161.3445 0.2891 1182.1909 6.3320 1192.1871 0.2004 1196.4635 5.0213 1211.1725 0.3276 1237.4263 0.1368 1253.5720 5.2811 1276.6986 4.5774 1288.5361 0.8149 1309.7659 2.7080 1323.8370 0.0455 1335.4362 0.8970 1341.6626 3.8590 1354.8239 10.5778 1363.5682 0.4601 1373.0876 0.7582 1377.0944 2.0466 1390.0294 4.0193 1394.2206 4.6077 1398.5418 0.9495 1406.2542 1.0828 1429.1603 1.3344 1433.0411 5.5086 1440.0440 1.6302 1442.3258 1.2207 1452.0849 4.9010 1508.5434 0.8856 1509.9253 1.5099 1513.9963 9.2199 1517.6040 1.1579 1518.9742 2.2935 1519.1513 0.7768 1522.9382 2.1089 1528.9030 6.0004 1529.9299 1.0438 1534.5372 0.6771 1535.4817 3.2476 1536.8215 4.8035 1554.8416 13.4787 1758.2469 2.0303 2969.1616 7.6676 2993.2828 10.5641 3000.9942 18.8509 3009.2376 18.1326 3011.9547 21.9722 3012.6419 35.1507 3020.5133 46.5640 3026.8623 7.7612 3032.2580 26.7234 3038.4010 45.5464 3038.7757 17.7833 3042.3667 51.4122 3044.5456 34.9644 3059.1587 27.8900 3063.8441 47.4988 3081.1765 31.3466 3090.3878 65.7918 3090.9495 29.3299 3097.2945 0.4626 3102.0892 43.1317 3105.1839 83.7774 3107.9795 53.6798 3115.1032 41.8714 3132.6610 48.1833 3133.6688 16.5671 3137.5960 27.4655 > 0.74666 GHz 0.45130 GHz 0.30246 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$