NIST 08101209293D 1 1.00000 -542.36544 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 29 0 0 0 0 0 0 0 0999 V2000 17.1243 20.1693 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2573 20.7302 1.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1185 18.6957 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7975 20.8399 -0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8997 17.9528 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9835 16.4575 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4076 15.9428 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5090 14.4130 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9211 13.8873 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0236 12.3574 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4352 11.8279 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5284 10.2995 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3276 21.6933 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4549 18.2512 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5371 18.4800 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2768 16.0447 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6753 16.0786 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1081 16.3779 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7233 16.3078 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8047 13.9816 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1829 14.0560 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6249 14.3197 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2472 14.2451 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3211 11.9246 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6950 11.9994 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1371 12.2606 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7636 12.1837 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5470 9.9538 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8611 9.8381 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2438 9.9154 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 3 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 2 13 1 0 3 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 12 30 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. > 2012-08-10 > 334-49-6 > B3LYP/6-31G* > 1.9736 debye > -542.365440320 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.6051 0.1028 37.1686 0.1050 46.9802 0.8971 69.6029 0.1573 97.8132 0.1667 104.7132 0.1125 137.0753 0.2128 149.7704 0.2789 163.2464 0.2348 194.3623 0.8465 222.8697 0.3512 232.8771 0.1007 255.1638 0.0011 353.6416 0.6612 383.8065 5.4027 441.4836 2.3108 485.5889 1.6134 515.4731 18.5305 617.8201 65.9517 656.6811 31.9365 738.7036 4.8373 740.4974 50.1679 745.9787 11.7551 776.5554 5.0426 836.6250 7.8726 875.9965 9.2108 906.0836 3.9846 922.5276 10.3815 959.5348 2.2206 996.4169 3.6508 1014.8187 8.9219 1030.8137 12.9123 1037.5420 3.4593 1047.6641 9.3501 1069.0373 1.3651 1074.2413 13.0207 1079.7155 20.1827 1142.0324 137.5929 1146.9916 60.3810 1192.6047 174.4216 1231.4588 8.7671 1251.0664 2.2484 1271.7695 11.2131 1294.7855 8.9434 1308.3446 0.9428 1325.6931 0.6577 1335.2442 4.7651 1343.0048 1.8367 1351.1350 0.8602 1354.7928 0.5445 1362.8622 0.3542 1395.0751 25.4297 1413.3798 85.8285 1420.6336 8.4790 1426.1985 1.5102 1443.4909 0.9754 1506.4697 3.8739 1514.0583 0.0812 1515.2246 0.7507 1520.0322 0.1936 1528.9357 1.2855 1531.4470 5.9117 1537.9668 0.1143 1544.1607 4.5378 1726.1611 148.8462 1822.5943 233.1257 3012.2712 1.8718 3012.8650 3.7264 3014.8435 7.0298 3020.3467 12.6236 3028.1033 41.8587 3032.9739 12.5437 3034.0323 76.3263 3040.3531 5.1572 3042.2909 42.7671 3053.6786 2.8838 3063.4032 9.4346 3072.0417 43.2981 3085.4510 103.0832 3106.8471 68.1685 3111.8265 43.9801 3166.6159 4.2794 3201.7490 7.0604 3694.9326 62.5672 > 4.31189 GHz 0.17577 GHz 0.17449 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$