NIST 07091522123D 1 1.00000 -468.33098 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 0.7009 1.0967 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 -0.2044 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 -1.4974 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 -1.3260 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5634 -0.1354 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 1.1515 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 2.2216 0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 1.3527 -1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 0.1841 -2.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 2.6197 -2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 1.6006 -2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -0.0246 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -0.3450 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 -2.3017 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 -1.8188 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -1.1563 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -2.2467 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 0.0224 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -0.3586 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 2.0036 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 1.3749 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 2.1690 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -0.7174 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 0.4736 -3.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -0.0762 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 3.4566 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 2.4560 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 2.9101 -3.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 2.4669 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 1.7811 -3.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 0.7376 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 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 > 20344-52-9 > B3LYP/6-31G* > 1.5352 debye > -468.330982880 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 38.9260 0.2407 134.8123 0.0391 183.3874 0.5038 220.3436 0.1942 249.1014 1.1880 265.2307 0.7122 284.5357 12.4126 288.0417 74.4247 311.1865 1.7613 315.1322 4.9497 335.0586 0.3748 369.5834 3.3588 379.7261 1.5763 386.8632 1.7087 410.1190 0.5829 456.2400 2.4868 470.8368 0.0849 488.6153 0.1279 514.8161 7.3780 590.7065 5.1773 625.2370 0.9209 781.9257 0.6506 798.0452 3.7040 842.8471 0.6126 870.0704 5.2604 915.7744 4.1559 928.9628 11.7319 937.5249 0.6933 947.4805 0.9338 952.7013 0.8080 973.9002 0.3089 982.4603 33.4534 1035.1186 14.9245 1046.2837 0.2750 1051.3667 2.6750 1090.8345 1.0109 1097.5042 15.9566 1121.7981 3.0396 1152.3250 37.9926 1154.1833 7.9291 1222.8460 4.3085 1241.6405 18.5787 1260.6120 12.7302 1271.3712 0.6403 1277.7390 11.7517 1300.3325 0.4184 1316.9568 0.9333 1371.6239 17.2930 1375.2754 14.0104 1387.4130 2.4432 1400.6412 0.2486 1405.9381 1.2403 1421.2456 7.1494 1422.8718 5.8333 1429.6893 12.1851 1458.1168 17.1452 1502.2583 1.4586 1512.2631 3.8431 1513.6533 1.1573 1515.0128 2.4509 1522.4052 0.3220 1523.6417 6.3342 1529.3392 4.9458 1539.4819 5.0744 1542.5959 5.5227 1545.1302 10.4111 1557.5791 8.9570 2994.0334 20.3694 3011.1859 37.9967 3017.8431 40.1417 3044.6201 19.1235 3047.3813 53.0350 3048.0929 11.8319 3050.0143 22.7159 3057.9062 19.9016 3069.0107 63.8983 3084.5485 40.2095 3091.4350 16.5471 3098.3349 57.9033 3104.3446 67.9376 3108.0403 33.8075 3115.0942 60.7883 3118.4633 12.7832 3138.8138 32.9489 3142.0178 17.0654 3160.7938 16.7099 3734.8571 3.6847 > 1.59569 GHz 0.84216 GHz 0.83810 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$