NIST 07091510073D 1 1.00000 -778.51306 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 2.2328 -0.5937 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 0.2076 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -0.3886 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -1.7549 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1248 -2.4999 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 -1.9156 0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -3.8545 -0.4683 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 -4.6934 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 1.6435 0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 2.1222 0.8815 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 2.3063 -0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -6.1293 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 -7.1583 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 -8.4849 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 -8.7948 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 -7.7735 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -6.4512 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -0.1394 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 0.2305 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -2.2607 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 -4.2890 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 -4.6412 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 -4.2713 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 -6.9204 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -9.2730 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 -9.8258 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -8.0089 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 -5.6585 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 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 > 21626-41-5 > B3LYP/6-31G* > 7.3065 debye > -778.513056359 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.2775 1.0291 23.6169 0.4008 45.7838 1.9091 73.8044 1.1501 84.2875 0.5607 128.9553 2.3760 156.2622 9.8165 221.6206 1.1540 252.1537 2.3790 278.4120 1.5714 314.5095 1.7679 395.7698 1.0527 414.4098 31.2691 423.2612 58.7511 439.0631 24.9279 455.6594 26.7895 514.6282 9.5828 523.5655 3.0096 556.8646 18.6118 585.8884 1.8238 635.7294 0.0646 647.5148 0.1722 698.2387 22.8097 716.4131 22.6073 733.5398 10.2948 765.6609 30.0264 775.5664 14.7725 825.1985 5.8012 832.5957 27.1112 859.2367 11.0814 863.8095 0.0196 900.6669 11.2177 927.8823 6.5240 970.7844 0.1844 980.9336 1.6357 994.5847 4.3475 996.6883 2.5597 1001.2976 0.6503 1019.4402 3.4325 1024.7363 10.7355 1058.2474 5.8215 1098.6597 30.3689 1119.2918 1.6464 1146.5995 110.4837 1188.1631 13.9688 1194.0739 0.0702 1213.7869 2.6949 1234.6772 0.4543 1241.2325 3.5217 1280.0474 140.2534 1343.3290 28.7678 1353.8304 39.3751 1366.8768 51.4356 1375.5610 537.3405 1392.0497 315.4202 1405.6739 51.1607 1440.2331 0.4363 1501.7528 14.4645 1525.1700 10.4171 1535.9197 53.6724 1548.6742 0.6638 1554.0810 267.9234 1606.0282 131.9654 1644.7633 138.5039 1645.9989 49.9280 1663.1626 587.5378 1666.8953 0.6425 3030.5075 39.6246 3110.4060 5.7982 3179.3591 7.1638 3183.5946 2.0967 3193.0430 9.6242 3198.5161 8.7430 3201.3988 34.8994 3212.0634 21.3827 3223.4769 1.2480 3249.6406 1.2922 3624.0045 67.5789 > 2.02885 GHz 0.15356 GHz 0.15036 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$