NIST 06261403263D 1 1.00000 -590.50542 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 21 0 0 0 0 0 0 0 0999 V2000 -0.6006 -0.3564 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 -0.7749 1.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 0.7730 2.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 -1.4296 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 -2.6128 1.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 -1.1351 1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -3.6238 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 -2.1410 1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 -3.4291 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 -4.8980 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3758 -4.5203 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 -5.9351 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8865 -5.7457 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 -1.7223 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 -0.1338 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 -1.9650 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -5.0204 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4420 -4.3720 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 -6.9091 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5676 -6.5764 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 6 1 0 6 8 2 0 8 9 1 0 9 11 2 0 11 13 1 0 13 12 2 0 12 10 1 0 10 7 2 0 9 7 1 0 7 5 1 0 4 5 2 0 2 14 1 0 6 15 1 0 8 16 1 0 10 17 1 0 11 18 1 0 12 19 1 0 13 20 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. > 2014-06-26 > 93-10-7 > B3LYP/6-31G* > 6.2131 debye > -590.505416022 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 83.7090 3.7821 94.0685 0.0104 169.2268 9.0216 188.9676 4.2997 252.8148 1.3373 338.5619 0.2071 369.1856 21.0410 408.8201 1.6690 492.2601 0.6464 509.6607 6.5354 521.8579 0.1367 551.1222 2.1374 595.6970 3.0087 636.8969 6.5041 640.1016 3.6073 729.6143 59.6323 736.9950 9.4794 754.5053 44.0270 787.6107 38.5049 787.8824 6.2051 805.6058 0.1581 867.4285 29.5246 897.8624 4.8263 901.0079 5.7704 968.6591 1.9188 974.5066 6.7996 1003.1723 0.1194 1008.0057 0.1601 1046.4282 1.9813 1136.9792 3.9720 1161.1573 50.8450 1172.2657 5.7195 1187.5859 1.7606 1240.8982 5.3338 1273.9689 2.6351 1304.7418 0.7723 1349.0658 9.9715 1395.8385 22.1951 1413.4541 31.6127 1434.9692 506.9621 1483.1498 32.9369 1512.3766 19.5616 1560.9764 7.6497 1620.2595 13.2538 1647.9762 6.6103 1676.2265 3.6777 1860.2866 322.8014 3186.9776 0.9389 3193.5661 7.8248 3198.5367 10.9739 3211.4466 19.4031 3221.8215 12.5293 3245.2303 1.1468 3513.5557 147.0074 > 2.15553 GHz 0.51322 GHz 0.41453 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$