NIST 07061521423D 1 1.00000 -314.47711 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 1.4625 -1.5122 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 -0.6126 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 0.1263 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 1.2923 1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 2.0176 3.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 -0.3164 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 1.1767 -1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -0.8516 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 -2.0335 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 -1.7630 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 0.5143 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.5795 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 0.8988 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 2.0071 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 1.3321 3.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 2.8339 3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 2.4492 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 -0.8619 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 1.7863 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 1.5569 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 1.3319 -2.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 -0.3459 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7148 -0.6880 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4326 -1.9256 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 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. > 2015-07-06 > 61847-79-8 > B3LYP/6-31G* > 0.3998 debye > -314.477108041 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 71.1777 0.0452 79.4491 0.0073 92.5773 0.0390 173.1598 0.1170 225.1720 0.0227 245.2774 0.1406 250.7596 0.0420 264.0656 0.0886 273.6553 0.3298 322.8492 0.2513 365.7924 0.0515 448.9816 1.2399 529.3836 1.3136 641.8083 5.4120 736.3577 0.6118 747.1016 1.3396 768.1335 2.6634 883.7763 2.5676 892.7277 4.4340 920.5438 14.7651 922.4333 15.0765 939.3853 2.9941 972.0259 0.0285 980.5383 0.7450 1047.6850 0.3007 1071.8736 3.6218 1116.0675 4.1974 1133.1091 2.3104 1143.1795 5.1466 1200.1142 2.1667 1263.7949 0.6003 1302.1509 2.6441 1331.5308 0.8187 1351.0101 0.5571 1359.4526 3.8626 1364.7002 3.8153 1398.7243 4.2049 1423.9104 3.4793 1440.2906 1.0974 1444.9135 2.5641 1477.3511 3.1634 1514.4454 1.6830 1519.1097 0.6531 1522.7615 1.6111 1525.5635 0.7005 1528.7291 5.6666 1535.5590 6.0861 1538.7247 4.5399 1544.5747 9.1209 1721.4556 11.7216 3032.0260 18.1877 3034.8273 6.3013 3041.0074 28.7537 3041.5044 20.7636 3046.8868 24.5206 3050.2574 44.0971 3064.1020 7.4001 3084.2572 14.0163 3103.9021 2.6081 3108.6667 101.5707 3111.6731 41.4677 3111.8375 43.9140 3116.9691 29.6347 3120.2896 39.7732 3149.4312 12.1786 3223.7112 23.4398 > 2.75541 GHz 1.15960 GHz 1.00968 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$