NIST 07181407093D 1 1.00000 -456.26131 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 3.1370 0.3756 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 -0.5243 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 -1.8331 0.8245 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -2.2996 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 -1.4759 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -0.1165 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -3.7756 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -4.2988 -1.7119 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 -4.5489 0.4548 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 -4.0383 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 1.4292 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 -0.1811 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 -1.9180 -2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 0.5487 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 -5.3057 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 -4.9164 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 -3.3527 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4880 -3.5263 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 11 1 0 2 12 1 0 5 13 1 0 6 14 1 0 8 15 1 0 10 16 1 0 10 17 1 0 10 18 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. > 2014-07-18 > 19547-38-7 > B3LYP/6-31G* > 2.8538 debye > -456.261314245 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.3418 3.8729 87.2222 2.5514 135.0680 1.7438 161.7494 0.8335 210.2315 4.8516 291.5918 2.0702 387.1155 7.5294 421.0675 6.3304 443.7764 2.8688 527.2645 9.3125 617.7133 17.9456 636.0291 4.8178 673.7576 5.5540 762.2703 15.9732 768.0200 3.0214 824.1081 21.7246 913.5157 79.8564 923.6819 0.6763 976.0837 90.6294 981.5219 1.0050 1014.3002 0.0988 1015.7111 7.7934 1075.7314 11.6188 1124.1560 7.5565 1146.7167 109.9473 1177.9197 3.3849 1182.8900 0.2583 1205.6977 19.3558 1228.6819 21.6859 1318.8124 8.0762 1329.7515 5.9302 1388.7541 247.4810 1476.5367 22.9365 1506.3061 26.9651 1516.4624 15.2946 1520.0075 24.2240 1529.6308 19.8446 1626.9753 19.1868 1645.3431 12.8804 1713.5248 145.3444 3064.5201 44.5179 3141.1754 41.5231 3174.3563 25.0886 3178.1439 12.6523 3197.6172 11.7029 3216.0437 19.3744 3246.3310 0.8153 3452.0906 1.2427 > 2.60178 GHz 1.04620 GHz 0.78852 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$