NIST 06281400073D 1 1.00000 -441.42939 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 6.9438 4.2766 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 2.8981 -0.6952 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4111 1.8598 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8688 0.5299 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 2.0754 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 -0.5296 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 1.0056 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5972 -0.3036 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 -1.4223 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -1.2408 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8319 4.9112 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2506 4.6016 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 4.4509 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2449 2.6729 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9392 0.3332 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 3.0821 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -1.5507 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 1.2185 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 -2.2389 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -0.6277 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 -0.7747 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 8 9 1 0 9 10 1 0 3 4 1 0 4 6 2 0 6 8 1 0 8 7 2 0 7 5 1 0 3 5 2 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 4 15 1 0 5 16 1 0 6 17 1 0 7 18 1 0 10 19 1 0 10 20 1 0 10 21 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. > 2014-06-28 > 5961-59-1 > B3LYP/6-31G* > 1.6461 debye > -441.429393861 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 72.7383 4.0356 92.2682 1.2233 153.6020 0.5697 184.9963 0.9911 226.6346 1.9836 265.2780 0.3786 282.7059 9.2145 362.6907 12.3402 378.7549 4.4449 426.6135 0.4106 456.2286 86.1509 520.9282 3.8859 535.2092 5.2388 584.3926 99.2043 652.9814 0.0826 714.2422 1.1426 752.4866 15.7665 806.2930 5.9901 832.3919 57.1870 847.2274 5.0552 908.8307 0.1079 937.6360 0.3474 1024.4185 0.1538 1078.6981 46.7246 1095.8273 21.5190 1138.4789 6.7256 1159.9545 19.2389 1186.3652 0.8349 1187.3456 16.4225 1214.5828 3.1531 1219.8489 11.1293 1288.6964 324.4621 1300.3065 32.8028 1348.3508 13.8443 1377.6459 26.7230 1454.4906 10.8541 1488.1363 13.0965 1500.4417 21.4428 1511.6614 10.9999 1519.5228 4.7959 1530.6601 10.7669 1538.5355 33.8129 1554.5074 27.1288 1572.5429 287.4705 1641.3833 4.2507 1687.0880 4.3425 2983.0868 88.7629 3014.6981 62.9813 3068.6656 52.1735 3076.7172 42.3652 3133.2399 27.1979 3149.4074 31.5910 3171.9419 20.6961 3207.3694 19.1526 3211.6992 7.9089 3224.4787 11.8484 3582.0233 7.4745 > 3.92637 GHz 0.69981 GHz 0.59963 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$