NIST 07181217303D 1 1.00000 -1090.50125 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 32 0 0 0 0 0 0 0 0999 V2000 0.9718 -0.2138 -0.2825 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 -0.6724 -1.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -0.9832 0.9426 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 1.4828 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 1.4828 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 2.8875 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 3.6956 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 5.0009 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 5.5190 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 4.7226 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 3.4177 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 0.0013 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 0.2115 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 0.3878 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 0.3493 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 0.1270 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -0.0512 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 2.0763 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 1.8617 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 0.8375 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 1.0438 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 3.2948 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 5.6110 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 6.5342 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 5.1148 2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 2.7994 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 0.2143 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1803 0.5470 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5752 0.4853 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 0.0838 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 -0.2493 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 31 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. > 2012-07-18 > 27846-25-9 > B3LYP/6-31G* > 5.0236 debye > -1090.50124815 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.4335 0.2000 30.0402 0.1117 37.2595 0.6793 49.0626 1.4498 74.2192 0.5352 101.6525 0.4322 164.4886 7.0285 183.3360 0.6224 212.6119 0.8308 293.6326 0.0555 295.3832 0.2651 307.0415 8.7412 346.5906 0.2072 414.3834 0.3294 415.5942 0.1316 417.6680 0.0347 449.8940 11.3237 492.8009 25.9765 525.5913 42.3253 548.0533 24.0409 615.3238 78.7878 627.9028 0.0240 636.1318 0.0048 699.4611 5.4061 708.4494 14.9524 719.9275 50.1214 736.1237 86.3865 770.7060 7.9727 781.8877 3.5838 782.0620 45.5228 840.7200 0.0824 862.3574 0.0009 865.4948 0.0721 927.2073 2.7288 946.8852 0.7856 967.9100 0.0154 982.9739 0.0393 996.6395 0.4932 997.6081 0.0432 1009.0258 0.0671 1015.0606 5.3053 1018.3230 0.3304 1027.9904 9.9094 1049.6154 4.1259 1058.8454 2.8044 1085.2111 64.8695 1105.0731 1.8691 1108.9302 8.7317 1132.6899 144.0997 1158.1983 0.0239 1193.2085 0.0314 1195.8609 0.0282 1209.3703 3.1419 1214.3146 0.2011 1231.0616 0.6483 1265.9897 9.5995 1289.4552 85.1747 1321.8891 47.8286 1343.8037 1.0586 1361.8710 0.5497 1364.1476 0.0387 1372.7744 1.6535 1375.1556 0.4129 1483.2111 3.3152 1492.4626 15.4614 1502.2624 5.7665 1526.0795 2.9359 1528.4418 6.0294 1547.0141 11.2956 1644.2899 0.0563 1644.6763 1.0917 1644.8838 1.0734 1664.9487 6.7056 3072.3400 4.2109 3085.7613 9.8451 3116.5561 1.7513 3147.4349 3.8740 3174.4138 9.0228 3175.8923 4.4463 3188.7102 5.6437 3191.2579 0.3285 3197.8365 35.6701 3202.5245 13.3847 3209.9023 23.7832 3212.2889 16.4937 3225.3121 2.1771 3226.6469 7.6081 > 0.86708 GHz 0.18794 GHz 0.18021 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$