NIST 06211413013D 1 1.00000 -213.79615 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 15 0 0 0 0 0 0 0 0999 V2000 52.0390 10.0497 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8201 9.2452 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 51.0687 7.8061 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 51.7135 11.5416 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7588 7.0214 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6755 9.8103 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 52.6357 9.8004 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 50.2294 9.5003 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 51.6583 7.5423 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 51.6797 7.5057 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 52.6300 12.1419 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 51.1187 11.8018 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 51.1379 11.8242 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 49.9493 5.9425 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 49.1593 7.2477 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 49.1613 7.2758 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 3 5 1 0 1 6 1 0 1 7 1 0 2 8 1 0 3 9 1 0 3 10 1 0 4 11 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 5 16 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. > 2014-06-21 > 109-89-7 > B3LYP/6-31G* > 0.8931 debye > -213.796149155 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 113.3221 1.2769 116.2287 1.1568 186.2980 0.8483 254.0729 0.9748 263.7285 0.8297 425.6487 0.2278 427.6646 0.3641 782.8229 77.1924 818.3967 0.3399 835.4861 0.9814 915.1024 9.6958 948.8527 0.5353 1061.2938 5.5495 1074.4282 1.4662 1126.9432 12.8390 1166.8031 48.1375 1178.4463 13.7128 1246.8306 1.5995 1299.8138 3.7007 1334.4164 3.3787 1376.6788 37.9643 1421.6030 0.1491 1437.4205 9.6785 1453.1579 2.6556 1503.7954 19.1554 1521.0466 11.5329 1526.6654 9.2534 1530.4764 2.8245 1532.3885 6.5215 1547.1915 5.2357 1559.4992 0.2676 2918.4116 12.9064 2925.6236 181.1915 3042.8603 18.3858 3044.7607 5.0667 3048.8000 11.1842 3051.9858 73.3588 3108.5694 35.1525 3109.4286 57.5912 3130.6608 26.1911 3131.2260 35.9338 3458.0879 2.9546 > 17.70514 GHz 2.08621 GHz 1.96623 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$