NIST 08011214483D 1 1.00000 -443.65704 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 25 0 0 0 0 0 0 0 0999 V2000 4.6586 -1.1770 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 -1.8234 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -1.8960 -2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -1.0419 -0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -2.5600 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -1.9917 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -2.1613 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -1.2913 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 -1.6726 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 -0.9871 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -0.7964 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 -1.7641 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -0.1608 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 -1.1172 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 -2.8579 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 -0.8746 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -2.4526 -3.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -0.8421 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4865 -2.4481 -2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 -3.6429 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -2.6967 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 -1.8212 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 -0.5962 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 -0.2523 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 4 2 1 0 2 3 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 8 1 0 4 8 1 0 6 8 2 0 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 7 21 1 0 9 22 1 0 10 23 1 0 11 24 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. > 2012-08-01 > 1780-19-4 > B3LYP/6-31G* > 1.7423 debye > -443.657038871 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 74.6348 0.8038 150.8971 0.2779 216.0032 0.8117 248.5700 0.1411 257.6312 0.9716 278.9525 2.9067 385.5662 3.4995 393.6032 8.2224 448.7615 8.5290 463.4463 63.8135 480.8712 2.9447 544.4067 6.3477 568.4593 49.1083 594.3305 0.4461 654.7712 15.3687 727.4839 1.2875 751.1455 0.8405 760.4346 51.7626 818.8766 1.6668 853.8365 2.1614 870.3520 2.5656 924.3650 0.2640 935.4970 2.6369 960.4814 0.0269 968.0104 2.7292 988.3939 8.3946 1029.6627 0.9756 1072.4267 2.8104 1090.6396 3.7911 1127.5463 3.3620 1157.0661 8.8182 1184.4867 7.9263 1192.3578 4.3360 1220.4980 2.1433 1222.7235 14.3808 1254.7805 3.2610 1293.0463 38.1366 1312.8695 37.8359 1354.8019 21.0189 1359.1636 20.5476 1384.2822 6.1678 1392.1380 77.8090 1406.4498 4.1061 1438.1010 12.7113 1478.8493 3.9176 1507.1807 2.3258 1515.4332 23.9320 1521.6961 10.0320 1529.8864 2.2253 1542.2415 94.2629 1551.5815 31.1106 1642.9089 11.9707 1668.0052 54.2762 2934.9416 67.5860 3014.0950 33.5684 3044.1127 18.0683 3048.8165 35.0493 3067.2689 39.3647 3094.7708 36.1529 3108.2603 31.3190 3128.6261 34.4572 3164.5030 25.1508 3167.7290 2.8107 3188.4839 27.4115 3206.8176 30.6753 3565.3389 4.3838 > 2.50808 GHz 0.80571 GHz 0.62538 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$