NIST 06111502133D 1 1.00000 -778.22767 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 47 0 0 0 0 0 0 0 1 V2000 69.5062 8.7438 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 69.5952 8.9723 2.4032 O 0 0 0 0 0 0 0 0 0 0 0 0 68.4370 8.0249 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 70.5323 9.2094 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 73.8785 11.2371 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 72.7247 10.4599 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 71.6851 9.9877 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 68.2323 7.7363 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 66.9633 6.9506 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 66.8837 5.7442 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 65.6298 4.9262 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7159 3.5877 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 64.4558 2.7246 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 64.5397 1.4002 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 63.2794 0.5340 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 63.3652 -0.7844 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 62.1052 -1.6519 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 62.1994 -2.9643 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 70.9153 8.3341 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 70.0270 9.8254 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 74.6050 11.5667 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 73.5115 12.1278 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 74.4120 10.6196 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 73.1264 9.5920 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 72.2354 11.0909 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 71.2767 10.8476 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 72.1642 9.3567 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 68.1586 8.6820 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 69.0781 7.1669 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 66.0726 7.4278 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 67.7966 5.2835 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 64.7696 5.5036 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 65.4400 4.7165 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 66.5883 3.0228 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 65.9028 3.7941 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 63.5833 3.2947 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 64.2739 2.5176 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 65.4099 0.8285 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 64.7303 1.6118 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 62.4089 1.1075 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 63.0901 0.3168 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 64.2346 -1.3596 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 63.5570 -0.5665 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 61.2363 -1.0772 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 61.9145 -1.8722 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 61.2848 -3.5595 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 63.0377 -3.5781 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 62.3554 -2.7763 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 3 8 1 0 4 7 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 4 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 5 23 1 0 6 24 1 0 6 25 1 0 7 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 12 35 1 0 13 36 1 0 13 37 1 0 14 38 1 0 14 39 1 0 15 40 1 0 15 41 1 0 16 42 1 0 16 43 1 0 17 44 1 0 17 45 1 0 18 46 1 0 18 47 1 0 18 48 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. > 2015-06-11 > U292491 > B3LYP/6-31G* > 4.2701 debye > -778.227670778 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.3747 0.8083 15.5714 0.9342 19.7984 0.2794 34.6713 0.1647 44.5650 0.6517 52.7056 0.1930 64.5037 0.1589 83.1015 0.1487 89.1241 1.9810 98.7326 0.3479 102.4887 0.0956 128.1084 0.6980 133.9544 0.8813 143.9424 0.3155 147.4238 0.3801 158.0367 0.4309 169.6368 1.0235 181.1560 1.8078 229.9497 1.0307 238.6400 0.1098 249.9930 0.0096 250.6254 0.0438 309.8615 5.5027 318.2643 0.6386 347.3976 2.8917 366.6720 1.1477 418.8480 1.0851 456.7825 0.5376 494.1271 0.5031 526.1906 7.7243 548.1009 3.5423 584.6373 10.3584 632.8623 6.6977 737.2683 5.2556 740.8275 0.0645 741.7888 5.7039 759.1541 1.5977 802.7857 0.3450 817.2434 1.6451 819.4710 2.3829 864.9028 0.9336 875.5294 2.0253 904.6715 1.6057 920.6931 7.1259 946.2417 2.6206 950.4396 3.3148 977.7883 1.2059 998.1879 0.7107 1014.0299 31.0841 1014.8383 0.7384 1033.2979 3.7502 1036.9508 2.4014 1050.6761 0.9598 1061.2377 5.2436 1064.4190 69.8008 1073.8741 0.6074 1076.8175 1.0376 1079.5054 1.3515 1086.9709 1.9766 1113.2998 17.0404 1134.3713 38.2814 1137.8466 0.5134 1146.7679 3.3677 1180.1498 139.7448 1201.0362 378.2261 1228.0674 1.0559 1244.2635 3.6778 1250.2468 2.6624 1259.9360 3.6566 1273.3143 3.8480 1291.9153 1.6596 1306.7486 2.3329 1310.7295 86.2564 1328.5908 2.4785 1333.4761 0.7999 1335.1972 2.4854 1340.9817 0.3025 1345.7630 0.3869 1346.3526 0.7784 1352.7939 0.2866 1356.1419 0.2450 1361.0740 3.6236 1386.2443 5.3873 1394.2356 98.0844 1410.9583 0.6124 1422.4469 15.5972 1425.4692 0.4023 1427.6065 0.7445 1428.6948 23.0830 1440.8254 0.9899 1441.5744 7.5092 1487.4953 6.9288 1508.3024 1.4474 1513.1390 0.0302 1514.5644 1.9247 1514.6715 0.2473 1516.9564 0.4699 1523.1970 0.4225 1525.1560 0.4905 1528.4852 1.4923 1529.3860 5.6781 1529.9100 5.8079 1531.7150 0.8209 1539.2615 0.3016 1540.9673 4.7965 1544.4265 4.4405 1758.1404 10.7166 1841.2929 293.9503 3010.8675 0.2502 3012.3309 0.2923 3013.4389 9.9380 3015.6545 11.0058 3020.2899 22.6981 3020.7046 7.0906 3023.6932 31.8872 3027.0696 2.4513 3029.6288 143.6600 3031.7760 17.0670 3032.0274 27.0851 3036.2496 9.5129 3041.4330 42.5244 3044.2756 26.7899 3045.2172 5.0199 3047.4282 16.0805 3056.1119 5.7952 3058.9566 2.0228 3060.7670 33.1795 3063.0508 5.4698 3072.5552 49.7601 3079.4264 33.2262 3082.8022 118.7233 3099.8680 10.6857 3105.9536 69.0376 3110.9637 45.5119 3111.8935 74.1960 3114.3878 40.5168 3129.4910 27.9572 3167.7520 16.7361 > 1.14754 GHz 0.06235 GHz 0.06111 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$