NIST 08021418363D 1 1.00000 -662.47223 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 43 0 0 0 0 0 0 0 0999 V2000 1.2819 3.6641 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 3.2803 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 2.2145 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 3.0026 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 1.4998 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 1.3241 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 -0.1602 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -0.7910 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 -0.6462 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 0.8142 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 4.1371 2.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 0.9642 1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 0.8799 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 -1.0850 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 -2.3186 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -0.4186 2.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 4.7569 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 3.3902 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 1.9718 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 3.4793 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 3.1531 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 1.6960 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 -0.0973 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 -0.2917 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 -1.8485 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 -1.0775 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 -1.2447 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 1.3578 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 4.1607 3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3817 3.7715 2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 5.1799 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 0.0175 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 0.3125 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 1.9067 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 0.4569 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 -1.4715 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 -3.0089 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 -2.8777 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -2.0156 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.1536 3.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 0.4184 2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0249 -0.0441 2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 5 10 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 6 5 1 0 2 11 1 0 5 12 1 0 2 1 1 0 10 13 1 0 1 4 1 0 7 14 1 0 3 2 2 0 14 15 1 0 6 3 1 0 14 16 1 0 1 17 1 0 1 18 1 0 3 19 1 0 4 20 1 0 4 21 1 0 6 22 1 0 7 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 13 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 16 42 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 > R334344 > B3LYP/6-31G* > 1.3021 debye > -662.472225024 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 68.4022 0.2063 88.0961 0.2687 90.9568 0.5628 116.2403 0.4053 173.4383 0.1466 192.1300 0.5577 198.2997 0.1742 217.5398 1.8292 222.7516 0.1642 228.3231 0.1842 243.8100 5.7792 276.5289 8.7968 288.4576 2.3706 299.1513 5.5117 307.5933 74.4503 314.8008 9.1173 317.5524 40.4175 345.5860 0.0888 364.2053 4.2842 388.8525 0.6408 397.9837 0.8002 427.6624 0.9547 440.5653 3.1036 466.2278 0.0343 487.6163 0.2379 529.7035 1.7664 558.2997 1.6629 599.0345 3.1122 662.7226 1.5447 701.7203 3.7177 734.2657 0.0935 791.3249 0.1168 816.7109 3.1322 831.8632 0.5289 861.0637 1.1794 876.7833 16.8841 897.4544 3.9633 931.5290 1.0744 945.4232 0.5274 953.9962 6.5935 966.0394 10.0391 973.1302 8.0971 978.7864 4.0583 999.1055 1.5282 1007.9779 10.5054 1026.1607 5.1089 1041.3910 8.2386 1060.4458 2.7013 1067.7360 4.4378 1077.5594 4.4332 1088.1704 14.8417 1102.7064 0.6133 1130.1817 7.1110 1138.5488 2.2259 1145.1665 3.4232 1168.1700 8.7116 1181.8883 10.0480 1200.4095 3.0069 1211.5548 8.5509 1219.7670 2.6472 1239.9305 1.0746 1262.7483 2.0007 1289.1114 7.0789 1313.2135 3.1684 1319.2245 19.1515 1333.6764 5.5282 1348.4282 6.5232 1354.2870 5.5015 1358.9518 2.2051 1371.9565 3.4575 1375.5435 4.3755 1392.9248 2.3766 1397.0290 1.8520 1401.6824 1.2994 1405.4463 11.3743 1425.2208 3.7734 1428.3456 1.9209 1431.4237 1.9559 1437.2342 4.7163 1441.7316 1.7116 1453.4266 8.6507 1501.5142 2.7425 1509.2320 5.4955 1514.5870 0.8122 1515.2430 4.4320 1520.8614 5.0529 1522.4614 4.9700 1524.7038 0.9785 1526.5276 5.9112 1531.8547 3.8321 1538.0201 8.2945 1538.3371 1.8520 1544.3637 16.9415 1751.7034 1.7012 2952.7145 18.7303 2974.5856 24.4527 3001.7004 38.8401 3006.4741 2.9532 3018.1252 37.3769 3020.5134 11.3902 3027.1401 90.2845 3035.0648 41.2856 3042.0474 23.1189 3045.2816 2.0116 3048.2027 47.7128 3053.9223 26.5302 3059.6391 28.6778 3065.9921 25.7768 3066.7179 77.4739 3087.3743 46.0946 3099.0595 5.6400 3105.5374 23.4840 3107.6777 78.7071 3115.8344 18.0621 3117.1200 37.1044 3125.1187 38.6230 3132.0532 27.9313 3140.5420 36.5969 3161.8090 13.7658 3778.0765 23.6112 > 0.62739 GHz 0.51653 GHz 0.33659 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$