NIST 07021521303D 1 1.00000 -653.20701 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 6.2143 1.6471 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 1.9346 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 0.9669 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -0.2818 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -0.5697 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5902 0.3943 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9193 0.1593 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2389 2.5039 -0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 3.7902 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 -1.7461 0.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1539 -2.7591 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5825 -0.7364 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8404 -1.0993 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6112 -2.0497 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 2.8953 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 1.1914 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 -1.0140 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8749 4.3031 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4072 3.7303 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 4.3571 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -3.5964 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4605 -2.4256 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -3.0842 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0084 -1.1003 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3366 -0.6847 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0075 -2.4003 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5161 -1.5807 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9423 -2.9345 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 15 1 0 0 0 0 3 2 2 0 0 0 0 3 16 1 0 0 0 0 4 3 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 4 2 0 0 0 0 6 7 1 0 0 0 0 6 5 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 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. > 2015-07-02 > R205182 > B3LYP/6-31G* > 2.5602 debye > -653.207007072 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.0063 0.8529 56.2219 0.9685 61.7898 3.4052 78.1531 3.1010 99.4718 0.0163 159.6999 2.9871 188.5822 1.9787 198.7317 0.6781 204.2403 0.0145 231.5027 0.0145 252.3808 0.5350 284.6495 0.4257 291.0179 0.0365 294.0008 0.0858 345.3787 5.1857 358.7399 2.1838 371.9452 1.1397 448.5247 2.3276 534.2727 2.3004 561.6778 1.7535 590.8838 2.8828 611.7535 0.3027 627.8262 5.9825 710.8791 2.7247 734.9057 11.0436 761.5262 54.1469 798.6388 7.7293 835.7206 0.1031 851.5451 4.5112 935.4026 1.1154 938.4230 0.0320 952.3959 4.4244 962.1086 23.3587 1075.3451 0.0140 1085.8684 19.0050 1110.1747 7.9993 1132.1398 31.5256 1160.3698 243.3386 1169.9779 197.1056 1184.9449 1.3458 1185.3798 0.2311 1209.9929 17.3227 1222.2231 19.0511 1225.1366 33.6586 1270.4966 311.4932 1296.9010 242.4155 1311.9562 38.9229 1350.2583 80.1181 1361.7886 36.2072 1365.9422 9.5099 1450.1131 3.3632 1488.1300 94.7673 1502.4941 15.6563 1510.0712 4.2377 1521.0698 2.2868 1521.2690 7.9789 1529.4862 56.4140 1529.6639 97.1788 1532.5953 39.2466 1535.7099 1.0981 1547.8491 107.5044 1634.6700 2.8537 1657.4112 136.8866 1764.5654 132.4430 3024.6723 92.9234 3025.1335 43.8341 3026.7953 47.3478 3067.5400 32.4191 3083.8054 42.4481 3086.0973 42.5934 3104.5302 26.7053 3158.1220 23.5472 3160.2031 21.5160 3178.2482 11.4037 3179.8347 23.0172 3194.1518 11.1594 3230.6350 13.7380 3234.5257 7.4789 > 0.75397 GHz 0.56348 GHz 0.33788 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$