NIST 07091512533D 1 1.00000 -895.35330 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 7.1978 3.5189 -0.4441 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8245 4.2331 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1871 2.0394 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6097 3.1041 -0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6940 4.4583 0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 0.8296 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 2.1065 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 -0.3158 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1211 0.9594 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 -0.2515 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -1.4052 -0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 4.4747 -2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4251 5.1427 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1051 3.5229 -2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7032 0.7892 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5444 3.0456 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2772 -1.2688 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 1.0002 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 -1.2386 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 7 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 9 2 0 0 0 0 11 19 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. > 2015-07-09 > 14763-60-1 > B3LYP/6-31G* > 5.5287 debye > -895.353299163 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.6887 2.3549 86.6007 3.1936 157.9090 0.9104 198.0724 1.5097 212.4098 0.3483 273.3565 1.3518 295.5598 0.2464 342.5327 4.8309 377.0641 4.6511 391.2416 118.2391 423.0652 0.7634 449.9448 7.4063 469.8775 22.0340 508.3748 73.9100 535.6940 26.5436 638.9248 4.6260 646.6354 0.4853 705.7896 12.1359 749.3214 98.2219 819.9924 12.9541 844.6420 26.3458 849.2784 23.5085 957.6554 1.5116 974.4856 1.2245 986.3538 0.2706 989.9400 53.2326 1027.7494 1.9650 1088.9288 48.4859 1133.5748 144.9766 1138.1792 164.6783 1204.7346 8.8825 1211.9164 139.6255 1312.3815 158.2145 1318.7994 101.6288 1338.0012 4.8317 1372.0111 8.7941 1389.2023 32.5388 1477.3983 36.4697 1483.1794 5.3881 1484.0964 3.8224 1546.7566 43.9505 1643.7616 56.6046 1660.8820 88.5455 3081.9717 0.6549 3178.4237 16.0739 3181.5176 1.1009 3189.4495 1.6869 3216.8593 1.1029 3225.4648 1.0647 3229.5253 3.3827 3747.0098 59.0246 > 2.47813 GHz 0.55088 GHz 0.50407 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$