NIST 07081501073D 1 1.00000 -730.66234 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 32 0 0 0 0 0 0 0 0999 V2000 7.6184 2.5952 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4924 3.7974 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8650 2.0684 0.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 1.6772 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 -2.1042 1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 -1.2907 1.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 0.1195 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 1.2510 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 -0.2243 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2162 0.7503 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5047 0.8764 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 0.2173 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8527 0.4596 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8775 -0.8008 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3606 0.5534 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 2.0387 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 -2.8742 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 -1.5283 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 -2.5819 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 -0.4733 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 1.5169 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 0.0648 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4164 0.3881 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4678 1.5954 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6451 1.2000 -2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7076 0.8152 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1771 -0.4694 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0886 -1.7892 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7572 -0.5288 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0306 -0.9093 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1858 0.2719 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 2.9331 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 10 1 0 0 0 0 4 15 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 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 9 2 0 0 0 0 15 31 1 0 0 0 0 16 32 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. > 2015-07-08 > 204454-03-5 > B3LYP/6-31G* > 5.4797 debye > -730.662341849 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.2811 0.0768 28.7531 0.1924 41.9084 1.4738 49.7447 1.5751 80.7762 1.5298 106.8688 3.3018 141.6427 0.7564 152.3448 0.3498 157.2819 2.5441 195.0351 1.0481 205.9561 0.2538 221.3558 0.0360 271.6142 3.3744 277.4542 0.6426 299.2098 0.1995 341.3833 7.3995 358.2578 2.2904 402.3066 2.6758 441.2634 0.1704 448.4137 0.2224 473.5993 5.6242 505.1710 2.3089 544.1682 3.9810 569.1669 5.3463 614.2590 7.3238 644.1407 32.0911 697.0902 3.4709 726.4443 9.8533 760.9807 43.9634 798.6401 0.2351 814.0684 19.2388 866.4074 5.7675 893.6934 9.2852 899.9168 4.0763 908.3657 15.3727 974.5722 0.1650 974.8463 0.3313 992.1718 10.6062 1013.6126 0.6221 1023.9756 60.9860 1028.4092 6.3471 1070.7130 35.6013 1090.0697 66.6321 1108.7312 221.5323 1119.0745 2.6011 1134.3710 35.2367 1153.6004 1.1447 1185.0200 0.6982 1204.6293 17.9199 1216.5535 27.5242 1228.8248 23.2552 1255.1154 286.4192 1293.9725 44.4178 1314.3026 459.8744 1333.4483 73.4310 1372.9541 31.2391 1376.7631 6.8143 1430.4132 5.0218 1439.9277 6.3847 1452.1865 1.9669 1481.7392 48.7523 1500.8985 0.3415 1501.9521 6.2392 1512.5249 5.2438 1520.0218 12.1909 1520.7273 6.3377 1523.3056 2.3007 1533.3276 17.3244 1534.3147 21.9137 1537.2387 21.8785 1639.5282 81.0542 1665.1534 35.8392 1755.7402 18.6091 1814.3505 312.3309 3027.5131 56.0664 3029.4790 23.1406 3037.7926 44.5053 3066.6042 19.4763 3075.3527 9.1761 3080.8623 35.8420 3087.5374 41.9656 3121.9859 14.4918 3129.2644 19.4898 3147.0025 27.0267 3160.4756 22.9934 3163.6231 22.2848 3195.3704 12.3643 3224.9760 3.1010 3227.9212 6.6056 3231.6333 7.8325 > 0.78001 GHz 0.24831 GHz 0.20271 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$