NIST 07151405243D 1 1.00000 -546.93675 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 36 0 0 0 0 0 0 0 0999 V2000 1.3441 1.1607 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 0.3268 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 -1.1390 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 -1.4769 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -0.8812 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8728 -1.2270 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3884 -0.6293 2.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8514 -0.9817 2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3628 -0.3765 3.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 0.8627 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8140 -0.7320 4.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 1.7333 1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1762 -0.1194 5.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3261 2.1980 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 0.7416 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 -1.4981 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -1.7074 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 -2.5698 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 -1.1249 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 0.2104 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 -1.2400 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 -2.3208 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -0.8753 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.4646 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 -0.9756 3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 -2.0762 2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 -0.6391 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2737 0.7175 3.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7446 -0.7189 4.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 1.0496 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 -0.1956 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9259 -1.8284 4.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4596 -0.3790 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 1.5349 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 1.5375 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 2.8006 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1006 -0.3444 5.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 1 10 1 0 9 11 1 0 10 12 1 0 11 13 1 0 1 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 6 23 1 0 7 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 12 35 1 0 12 36 1 0 13 37 1 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. > 2014-07-15 > R78492 > B3LYP/6-31G* > 1.4490 debye > -546.936746481 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.5462 0.0835 34.6367 3.6907 36.0294 0.0170 53.0984 0.1863 64.9371 0.2638 84.4912 0.4942 97.7811 3.5433 121.5025 0.3652 150.8472 1.9419 159.8034 0.7985 168.1773 0.7379 207.7017 0.4067 230.1957 0.3008 251.7864 0.0665 272.1975 0.7130 281.6309 120.4611 309.8278 0.5706 330.8647 1.1381 423.0775 8.3664 455.8145 0.1321 504.3683 5.1730 523.1497 5.4471 611.4243 2.2156 725.6120 23.4856 740.4158 4.0243 750.8716 0.7194 779.0962 0.3349 809.1612 4.4954 830.6608 1.9247 869.5090 4.2322 882.5821 2.1942 916.0633 2.9219 974.8120 1.1799 987.7327 4.0931 1013.3114 0.2142 1015.9970 2.1600 1023.6470 12.0629 1035.4632 10.2934 1040.4847 1.1962 1059.5150 1.9240 1072.4826 27.7683 1076.3831 16.5555 1082.5468 33.4566 1102.0917 8.1257 1104.7206 1.2272 1118.0764 0.6963 1191.6741 0.5207 1208.3301 1.9513 1219.4731 8.2341 1245.4457 15.6298 1259.1917 7.8513 1284.7028 10.6049 1295.8612 3.5253 1302.6911 0.8914 1316.7989 3.7607 1324.1676 15.0240 1330.7615 1.5426 1338.3000 0.4278 1348.3372 2.9100 1353.0216 4.0324 1356.2252 4.5237 1364.8218 6.1901 1377.1539 2.1701 1404.4701 2.8130 1425.0836 5.4769 1428.0460 0.3466 1434.7785 0.7146 1458.8594 3.1261 1481.6292 11.9014 1506.6710 1.5236 1514.5617 0.3844 1515.4516 0.0863 1518.2495 1.2080 1519.8168 2.2038 1525.0205 0.6253 1528.0783 4.2979 1534.5606 0.2125 1537.7843 4.1405 1543.1521 3.9182 1559.0711 3.4561 1742.7322 0.7209 2974.3035 54.7282 2998.3007 59.9976 3010.8515 0.4269 3012.2235 9.3658 3014.0307 8.5798 3017.5172 8.3560 3019.2604 40.6341 3023.1007 15.1471 3028.0261 124.2797 3033.8010 11.7792 3039.8428 2.5498 3044.3172 52.4069 3045.8869 36.4039 3048.9734 8.0399 3062.4247 7.7587 3075.1442 46.3510 3079.9701 35.7584 3088.9467 104.7017 3091.8734 31.5730 3112.4504 44.6899 3117.2084 7.8451 3120.7334 52.0849 3141.2402 63.7628 3751.6898 9.4974 > 1.33840 GHz 0.18230 GHz 0.16512 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$