NIST 07091500513D 1 1.00000 -738.71999 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 44 44 0 0 0 0 0 0 0 0999 V2000 6.2654 2.1128 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 0.8705 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 2.2650 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 1.1696 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 -0.2385 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 -0.0761 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 -1.5525 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7244 -2.7741 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5076 -4.0432 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 -5.2646 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3808 -6.5415 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 -7.7723 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -9.0479 1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3728 -10.2821 2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -11.5571 2.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -12.7933 2.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0506 -14.0614 2.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8280 -1.6372 0.3115 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9216 2.9643 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8761 0.7283 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 3.2350 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 1.2847 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 -0.9183 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -2.5422 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -2.9287 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2329 -4.2430 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1041 -3.8639 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 -5.0563 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 -5.4373 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 -6.7453 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 -6.3716 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 -7.5682 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 -7.9421 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0019 -9.2479 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8470 -8.8800 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6353 -10.0825 2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7918 -10.4501 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8927 -11.7555 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 -11.3913 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 -12.5957 3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 -12.9600 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -14.9257 3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7744 -14.3040 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 -13.9382 3.8479 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 19 1 0 0 0 0 2 5 2 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 3 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 4 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 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 > 4433-30-1 > B3LYP/6-31G* > 2.7525 debye > -738.719994752 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.8120 0.0535 25.3580 0.2395 32.0225 0.3540 37.7293 0.1007 64.6891 1.0836 70.9565 0.2577 73.6515 0.0261 101.6605 1.2104 118.5567 0.0007 135.1524 0.4799 138.3535 0.3386 149.8510 0.4285 158.9348 0.0001 163.1368 0.0194 175.5631 0.1689 224.2945 1.6911 255.9031 0.0073 287.1047 7.0898 311.7083 0.2926 373.1271 3.7593 410.8786 0.1127 414.6641 0.0054 430.4952 0.0556 473.1095 2.6008 479.8002 0.4376 522.1801 4.0708 584.6291 4.7004 632.1364 0.2354 670.4510 14.9833 706.1979 21.8124 736.2023 9.7844 738.1836 3.2429 743.7401 6.4746 761.1976 11.0841 779.5502 13.8759 799.8792 2.9375 816.2291 0.0195 865.5033 0.2024 869.1603 0.0614 904.7830 1.6731 926.8772 1.2894 950.3154 0.3502 981.6534 38.5568 984.3302 0.3382 995.1501 0.0515 1005.1066 23.3202 1010.9363 0.1559 1013.6239 0.0905 1018.8426 1.2906 1040.9064 4.8916 1053.7624 0.1229 1057.7977 0.2877 1061.6779 5.3319 1069.2863 0.5657 1073.2362 0.0130 1076.1945 1.0712 1101.3604 0.0421 1114.7568 3.2003 1131.9511 0.0005 1150.2235 1.4059 1193.5662 4.2495 1209.5401 66.5481 1221.3732 45.4628 1224.9502 0.0040 1249.3505 22.0028 1252.9948 0.3070 1285.4209 37.9536 1288.1616 0.8494 1319.8743 0.7448 1321.6406 16.9524 1336.2416 0.0174 1343.5843 0.0294 1345.2736 0.2914 1348.9077 0.1451 1354.9029 0.0214 1356.8115 0.1538 1359.2674 35.8333 1368.0040 2.9890 1389.5687 17.0953 1412.1070 23.6635 1423.4419 4.2421 1426.0927 1.2535 1427.6455 1.0862 1441.9530 1.0159 1489.2178 2.7858 1495.8337 21.1315 1512.1554 0.7793 1513.3879 0.0497 1515.1837 0.3447 1516.6723 0.0851 1520.7711 1.4739 1527.9080 0.1357 1531.1140 5.7356 1535.2445 1.7000 1540.2968 0.4677 1541.3402 0.0933 1545.3615 4.8545 1638.8273 9.7973 1658.8462 17.8273 1772.2069 131.7370 3008.5545 1.6025 3010.1826 1.5906 3011.9709 3.7847 3013.4606 0.3306 3018.0437 0.0698 3022.4856 15.8570 3024.7125 21.9850 3028.7392 175.8725 3030.6359 0.4520 3031.7918 1.8955 3035.5278 1.4319 3041.7224 43.6861 3043.4900 1.4983 3050.8157 8.5669 3055.8466 2.9707 3056.2540 32.4875 3066.6383 0.1264 3075.7868 168.0375 3097.2808 65.1685 3106.2478 70.0064 3111.1428 45.6460 3184.6427 0.1033 3194.8776 12.0702 3205.8896 31.6396 3215.3598 12.9591 3225.5611 6.7769 > 2.17279 GHz 0.07123 GHz 0.06926 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$