NIST 06281416473D 1 1.00000 -549.32192 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 24 0 0 0 0 0 0 0 0999 V2000 -0.4079 3.2138 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 1.9763 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 3.6012 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9291 1.1239 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 1.6779 -0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 1.5195 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 2.7558 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 0.0116 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 0.4463 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 -1.1930 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 -0.3217 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -1.9588 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -1.5317 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -3.8261 1.4242 I 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 3.8552 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 4.5657 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 0.1705 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 0.8594 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 3.0585 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.6262 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 -1.5248 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1329 0.0201 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 -2.1244 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 15 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 3 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 10 1 0 0 0 0 13 12 2 0 0 0 0 13 23 1 0 0 0 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 > 28896-49-3 > B3LYP/GENECP > 2.3415 debye > -549.321915933 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.8015 0.7933 37.7286 0.1282 58.8232 0.1379 107.8554 0.9677 173.1977 0.0991 190.2879 0.1848 263.8611 2.0397 290.7156 0.7244 359.6016 3.2311 396.0073 4.2489 421.4983 0.6328 425.4946 0.0531 491.9040 11.4007 508.3909 21.0639 596.9429 7.2044 618.8313 4.2254 635.4282 2.6829 648.0325 2.6685 700.2437 9.8854 708.2326 8.8414 765.8992 42.1804 799.3259 25.6013 824.1574 0.7784 841.8288 32.9924 844.3875 5.7095 887.3413 14.4843 917.4808 4.3642 953.0300 0.1372 960.3442 0.3657 964.5407 0.1328 989.0062 0.2087 1014.9672 75.8999 1019.4232 0.1098 1051.9696 4.8145 1076.9341 24.3555 1106.3766 5.8139 1136.2742 5.8792 1190.3202 0.9549 1195.6336 4.0243 1202.8100 28.1240 1232.3422 8.1506 1289.1332 629.4125 1326.7783 8.3803 1334.3195 19.7283 1345.9727 5.1276 1363.4986 5.0847 1443.6073 3.5691 1502.3253 1.4213 1527.9104 286.9567 1540.3511 67.0952 1628.8776 5.3453 1639.2501 78.1177 1649.9492 8.9911 1661.6644 20.3401 3188.3000 1.5883 3196.7936 11.7581 3209.7667 32.2037 3214.2671 3.3856 3217.3062 2.5821 3218.1518 7.8867 3221.4463 3.5921 3229.2524 6.1107 3230.5420 1.9252 > 1.87528 GHz 0.13905 GHz 0.13420 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$