NIST 07021508333D 1 1.00000 -583.59990 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 35 0 0 0 0 0 0 0 0999 V2000 3.7580 2.1066 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 0.9183 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 0.8830 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 3.2546 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 2.1450 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 3.2117 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 2.0278 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3988 2.1638 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8601 2.2118 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3617 4.4647 2.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8300 4.4441 2.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2459 3.0451 2.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7133 2.9539 2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9584 3.7119 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4266 3.6275 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 0.0299 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 -0.0415 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 4.1737 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 4.1059 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 1.9973 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2101 1.8543 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2642 1.5071 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7865 3.7981 3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7386 4.1337 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7534 5.4718 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4834 4.8132 3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4427 5.1493 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6861 2.3512 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5676 2.6853 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4303 1.8931 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3902 3.3311 3.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2411 4.7718 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2809 3.3375 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9771 4.3121 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0969 3.9710 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 7 2 0 0 0 0 3 17 1 0 0 0 0 4 1 1 0 0 0 0 4 18 1 0 0 0 0 5 8 3 0 0 0 0 6 4 2 0 0 0 0 6 19 1 0 0 0 0 7 6 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 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 > 57718-18-0 > B3LYP/6-31G* > 0.6354 debye > -583.599899131 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.6852 0.0045 21.4461 0.0108 33.1973 0.0319 47.9982 0.2586 74.2154 0.0749 81.5465 0.2292 104.7721 1.2783 119.0085 0.0395 148.0393 0.2308 220.6253 0.1171 239.0869 0.1399 254.2815 0.1177 271.3613 1.3858 287.0433 0.4452 364.0022 0.1280 376.3363 2.5532 410.0072 1.4335 414.0101 0.0094 487.6904 0.8616 522.3364 0.3899 546.5583 4.3623 573.9597 0.9537 637.1936 0.0039 706.2508 18.9818 724.1464 7.8119 738.0247 2.1429 752.5251 0.6190 773.1850 37.5377 778.8579 1.9067 844.0101 0.5308 856.4424 0.0006 863.7945 0.7259 924.6195 2.3249 926.2614 2.9807 937.2349 0.1113 966.2056 0.0001 994.7907 0.1029 1003.2316 1.4884 1015.2414 1.1293 1017.3819 0.2996 1038.0697 0.8743 1050.1913 1.6158 1058.8803 3.3593 1065.5509 1.2095 1096.2900 0.5701 1108.3479 3.8461 1138.6900 1.4189 1149.1843 1.4361 1192.8828 0.0034 1210.8606 0.0298 1219.5726 3.8065 1248.6762 2.2176 1284.5407 1.0598 1291.4876 0.1041 1320.8004 5.5668 1325.0474 0.8994 1327.7502 0.0134 1340.9780 25.7870 1349.2270 5.5071 1363.8095 0.1533 1365.0207 0.3456 1369.4210 3.5005 1408.0902 3.0080 1420.9506 2.0086 1429.2677 0.1173 1441.2516 0.5460 1488.6618 3.7143 1503.4103 4.4584 1510.0557 0.0922 1514.5996 1.0307 1523.8185 3.6074 1525.2972 1.3731 1526.9855 2.6617 1529.8948 5.5441 1540.2530 3.1435 1542.6814 24.4712 1627.3431 1.5809 1659.9844 13.0491 2342.8466 12.3536 3013.0187 8.2824 3016.2097 5.0542 3018.4050 27.6375 3022.7449 44.4702 3029.4116 41.0926 3041.4756 48.3713 3043.8861 21.5159 3046.4242 12.0282 3050.4119 4.2331 3059.1014 8.7438 3070.8502 48.2949 3078.5260 80.6021 3089.6885 51.0363 3106.9212 67.6165 3111.3825 44.3925 3182.4629 1.4607 3191.0427 8.0721 3203.1126 28.4938 3211.1395 28.4351 3215.3158 7.8749 > 2.91911 GHz 0.12456 GHz 0.12157 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$