NIST 07021513063D 1 1.00000 -784.05332 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 57 56 0 0 0 0 0 0 0 0999 V2000 -4.8547 -10.1720 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5576 -9.3565 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 -7.8408 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -7.0163 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 -5.5005 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 -4.6772 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 -3.1612 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 -2.3388 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -0.8227 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -0.0007 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 1.5154 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 2.3376 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 3.8535 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 4.6764 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 6.1919 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 7.0152 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 8.5287 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 9.3433 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 10.7238 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6514 -11.2490 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4634 -9.9481 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4640 -9.9479 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 -9.6282 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 -9.6284 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -7.5694 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -7.5692 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 -7.2888 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 -7.2890 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -5.2278 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 -5.2276 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -4.9502 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 -4.9503 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 -2.8880 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 -2.8878 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -2.6122 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 -2.6123 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 -0.5492 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.5490 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 -0.2742 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -0.2744 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 1.7888 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 1.7890 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 2.0643 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 2.0641 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 4.1267 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 4.1269 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 4.4036 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4006 4.4034 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 6.4654 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 6.4656 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4565 6.7412 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 6.7409 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 8.8154 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 8.8157 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4981 9.0881 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 9.0878 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3631 11.2394 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 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 > 112-92-5 > B3LYP/6-31G* > 1.5055 debye > -784.053320837 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.6649 0.0257 20.7806 0.0559 28.4300 0.0254 44.9887 1.5852 45.1324 0.1559 51.4463 0.0465 66.2801 1.8179 77.3484 0.0197 81.3353 0.2885 90.3247 1.5699 105.1992 0.2305 115.0331 1.2934 119.4710 0.0068 127.7075 0.4974 131.1145 0.5524 139.4452 0.6191 152.5846 0.7522 161.1162 0.1546 168.6454 0.5324 175.7113 0.0033 178.8567 0.1898 182.3337 0.6950 231.8765 0.7185 244.9832 0.4887 253.9325 0.0012 284.4442 120.6377 305.9972 1.5301 338.9580 0.1179 371.7228 2.1263 423.9735 0.1125 436.2477 3.8980 483.1647 0.3815 495.2970 4.2335 522.3096 0.1959 529.6237 4.2655 738.1195 0.0286 738.2718 0.2096 738.7990 11.0064 740.2347 0.1544 744.7870 1.2057 753.4345 0.0000 767.1238 0.2724 786.3183 0.1560 811.8573 0.0115 842.1864 0.4514 876.7571 0.0062 905.6720 1.4882 914.0979 0.5130 952.4883 0.0162 981.7609 0.3932 985.5890 2.7308 990.1468 0.3817 997.6803 0.1243 1010.1817 6.2607 1019.1905 0.2043 1025.2267 0.0170 1038.5989 4.0377 1044.6093 18.6951 1055.4779 0.1660 1056.1078 0.2214 1067.2698 2.8447 1071.3138 24.1913 1074.5172 0.4067 1075.6034 0.9598 1076.3449 7.3087 1077.3554 0.0069 1077.4553 0.0193 1079.8660 22.2264 1094.5098 23.8796 1124.7366 0.3226 1152.8536 0.9559 1205.6126 1.6073 1220.9816 0.0318 1222.2050 16.1586 1233.7939 0.2108 1239.4562 4.0188 1251.3006 0.0687 1260.1843 11.7610 1270.4790 0.0283 1280.6687 7.4154 1289.8425 0.0073 1300.2815 14.6432 1308.1466 0.0505 1319.5762 6.9397 1323.9113 0.0501 1332.4647 1.0092 1337.8259 0.0403 1339.4857 7.4549 1339.9126 0.0258 1342.3972 0.0031 1347.9300 0.2285 1348.5612 0.0594 1353.5943 0.0001 1354.8763 0.0711 1357.9126 0.0214 1358.4064 0.0066 1359.8223 1.9481 1379.5644 2.6277 1396.9679 0.6881 1411.6236 0.9191 1422.3065 0.4415 1427.1041 0.0773 1428.5709 0.2810 1429.1624 0.1178 1431.0315 0.0790 1431.5277 0.0866 1444.8755 1.0153 1485.1565 12.4264 1512.3914 0.0069 1512.4342 0.0007 1513.7763 0.0499 1513.9413 0.0080 1515.7693 0.0491 1516.0605 0.0048 1517.8434 0.1403 1518.1905 0.1669 1520.6141 0.1061 1523.8930 0.3222 1527.6916 0.3328 1531.5914 5.7195 1531.7182 0.2004 1535.6731 0.7502 1539.2811 0.0768 1542.3370 1.5036 1544.6914 0.0107 1546.2022 7.2242 1559.2766 3.3211 2974.2934 54.4806 2998.1928 60.0526 3009.2674 0.1406 3009.4173 0.0519 3010.0927 0.0231 3010.5419 0.0081 3011.3060 1.7303 3012.2225 0.7518 3013.2848 0.0319 3013.8114 2.1161 3014.8844 2.5638 3016.1067 2.9772 3019.4051 0.0091 3022.8030 7.0529 3025.8880 1.3552 3028.2736 38.6300 3029.6080 397.3362 3030.2276 0.0073 3030.2909 0.0043 3030.7056 0.0160 3031.6944 0.3361 3033.3683 0.4506 3035.6840 1.0278 3038.9010 0.4231 3041.5916 43.6474 3043.2251 0.3620 3043.9415 58.2855 3048.8509 0.3691 3054.7876 0.0309 3060.6570 2.6266 3066.1499 0.2800 3071.1079 20.3139 3075.3360 1.1483 3078.4497 382.1169 3088.5351 125.8593 3106.0811 69.9276 3110.5528 45.7540 3751.9933 9.5467 > 4.50783 GHz 0.03693 GHz 0.03678 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$