NIST 07251420393D 1 1.00000 -769.00561 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 33 0 0 1 0 0 0 0 0999 V2000 -5.6167 1.9460 -2.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 1.1525 -1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -1.5784 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6378 -0.6905 -1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -1.0168 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5631 -2.6802 -1.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 -1.7273 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9384 -0.3491 -1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 -1.1637 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 -2.0618 1.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -0.0559 1.9504 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 -0.7852 -3.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -1.0901 -2.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 -0.5357 3.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 -0.8927 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -1.6492 2.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 3.0272 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4024 1.5462 -3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0626 1.5939 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -0.0146 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -2.7296 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 -0.6666 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7444 -0.6934 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2492 -1.3537 -3.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9218 -1.0718 -4.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 0.2829 -3.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 -2.1676 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 0.0085 2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 0.1000 3.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 -1.4336 3.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 -1.5106 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 0.0187 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 -1.0367 3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 -2.5837 3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 16 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 6 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 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. > 2014-07-25 > U348921 > B3LYP/6-31G* > 0.3037 debye > -769.005605583 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.8775 0.6010 32.1160 0.6993 39.5972 0.0967 57.7685 0.3691 60.2120 0.0166 72.6287 0.9723 87.2466 0.6417 96.5087 0.6555 99.8662 0.8397 168.0076 0.8964 175.6739 2.4971 187.7824 2.3525 208.7972 1.9148 229.2891 0.6042 232.3211 0.4098 244.6602 0.5336 282.7398 15.9139 298.6157 4.4654 333.1331 14.3986 353.7900 4.5984 388.3787 0.8283 437.7398 7.1652 473.2867 2.7721 529.7885 9.9107 563.4830 4.5219 652.9195 0.6396 669.8697 17.1973 701.2581 8.0340 762.3832 3.4300 775.3520 25.3484 787.7313 1.4155 830.0967 4.9066 884.2302 4.9427 901.1966 3.6145 907.9600 2.7447 915.3371 10.7972 919.7723 0.0507 946.3327 34.9661 949.2543 13.5099 966.1084 9.1058 1010.2469 4.2823 1020.9137 11.0052 1031.7536 79.9111 1033.7689 29.1282 1043.9719 14.4642 1055.7832 38.0468 1115.5935 81.5327 1142.6256 29.6895 1156.1958 148.0277 1182.3721 16.1167 1184.6836 481.1517 1211.6194 32.1556 1239.6588 5.2840 1278.0563 33.4269 1305.7912 1.1598 1326.3389 701.6485 1330.3737 133.8417 1339.0866 5.9170 1350.1334 11.1477 1352.9116 56.8796 1359.5061 90.8020 1390.6352 20.5533 1407.9837 11.1870 1439.5070 16.7369 1440.3516 11.6834 1443.4762 0.2504 1476.0096 1.2427 1500.5146 7.1239 1515.8797 8.6226 1518.9181 2.9135 1525.5513 1.1683 1529.5532 6.4951 1530.2228 6.6210 1540.4159 5.8127 1726.7291 0.0070 1732.1818 4.7264 1792.9990 325.8804 1802.4524 6.3293 3033.7664 21.7186 3047.0311 26.0305 3058.0196 14.5267 3063.3702 10.1614 3081.9489 21.3601 3086.2334 37.7227 3093.6396 4.7937 3101.2507 9.1539 3114.3656 30.5605 3123.5543 31.2417 3132.6577 23.8582 3144.0426 31.5699 3151.8265 15.9196 3153.6563 15.4481 3167.7139 6.6493 3225.8444 0.0082 3228.4676 0.0250 3235.3620 19.0322 > 1.40176 GHz 0.14305 GHz 0.13584 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$