NIST 08091210373D 1 1.00000 -467.09612 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 30 0 0 0 0 0 0 0 0999 V2000 1.2636 1.8061 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3524 2.8434 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 1.4169 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 1.1461 -1.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 1.7720 -2.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 1.7127 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 0.5866 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -0.9150 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 0.8392 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 0.4188 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 1.0734 -3.5829 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 1.5001 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 3.1678 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 3.6364 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 1.5405 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9158 0.0676 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 2.8268 -2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 2.5672 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 0.9307 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 -1.4626 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 -1.0987 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -1.3485 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 0.3058 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 1.9069 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 0.4936 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 0.4024 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 0.3225 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4652 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 1.5535 -4.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 6 5 1 0 1 3 1 0 3 7 1 0 2 1 1 0 7 8 1 0 1 6 1 0 7 9 1 0 3 2 1 0 6 10 1 0 4 3 1 0 5 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 29 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. > 2012-08-09 > 31187-53-8 > B3LYP/6-31G* > 1.3220 debye > -467.096117912 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 65.4141 0.0670 102.5813 0.1277 114.1212 0.7918 188.9497 0.3963 226.8231 0.3205 233.3215 0.1716 260.3522 0.2633 265.6271 0.0549 277.0107 2.6232 301.5204 6.0943 309.4354 117.3705 338.9176 0.7149 387.3543 7.3332 427.9905 2.3472 453.6908 1.6137 491.8077 1.7332 534.8267 4.2306 571.4651 3.7173 667.4851 0.4084 729.1606 5.2473 768.6971 3.3078 829.4171 3.0028 877.4636 8.0011 882.4391 1.8956 938.9087 0.4428 943.8041 1.2561 967.0143 2.9086 974.7185 4.9145 988.7688 2.3301 1005.7600 1.4234 1033.0111 8.6338 1046.5736 5.8279 1066.1456 0.7356 1086.5856 59.0482 1095.1085 23.1924 1112.6034 1.6605 1127.9058 16.9815 1150.5875 0.2536 1165.4722 3.2736 1198.1700 3.0426 1207.5386 3.2687 1250.7303 1.8513 1279.2357 10.9773 1298.5434 49.8378 1315.9548 3.1472 1335.9090 7.9669 1349.5426 2.8083 1364.8860 2.0870 1388.9174 10.0479 1391.8520 13.2046 1425.9653 2.8239 1429.8858 3.9797 1439.1353 3.6619 1445.9447 4.7095 1457.5130 3.2025 1515.9492 4.1518 1519.1823 1.7222 1522.9979 5.4342 1524.5892 0.2556 1528.2471 1.5850 1533.1920 5.6911 1535.4796 4.2807 1542.7462 5.4935 2998.8392 23.5716 3006.1487 22.1273 3018.4017 78.5094 3040.9097 27.3348 3045.7997 14.2362 3051.3740 25.9102 3057.9526 23.2390 3095.2832 34.7351 3104.9693 10.2750 3110.4624 65.7935 3112.2796 27.7716 3114.0939 41.1377 3115.8957 28.5843 3127.1131 34.8946 3130.4012 23.8506 3152.2154 19.9175 3204.5034 19.2838 3740.7802 11.9401 > 1.72492 GHz 0.74767 GHz 0.73786 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$