NIST 07021513123D 1 1.00000 -1081.11787 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 54 54 0 0 0 0 0 0 0 0999 V2000 6.2374 1.9346 -2.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 1.6766 -2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 0.7689 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 0.1346 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 0.3922 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1584 1.2998 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 0.6039 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 1.5421 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 -0.6102 -0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 -1.8571 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 -2.7989 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5621 -4.1830 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -5.1475 -2.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 -6.5350 -2.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 -7.5014 -3.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 -8.8896 -3.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4925 -9.8488 -4.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6443 1.4647 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3983 0.5264 -1.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1463 2.6798 -1.7943 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5095 3.9250 -1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5786 4.8607 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0157 6.2421 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0853 7.1910 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5853 2.6189 -2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 2.1773 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -0.5494 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 -0.1085 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 -1.6843 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 -2.2780 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 -2.3421 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -2.8923 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 -4.6236 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -4.0770 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 -4.7082 -3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 -5.2516 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -6.9727 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 -6.4291 -3.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 -7.0645 -4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 -7.6078 -2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -9.3259 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 -8.7835 -4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -10.8296 -4.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 -9.4555 -5.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 -10.0037 -3.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0463 4.3531 -2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 3.7482 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0342 4.3949 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3759 4.9618 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5508 6.6918 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2117 6.1290 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6577 8.1682 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5451 6.7847 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8852 7.3530 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 12 13 1 0 13 14 1 0 3 7 1 0 14 15 1 0 15 16 1 0 7 8 2 0 16 17 1 0 6 18 1 0 7 9 1 0 18 19 2 0 18 20 1 0 9 10 1 0 20 21 1 0 21 22 1 0 10 11 1 0 22 23 1 0 23 24 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 25 1 0 2 26 1 0 4 27 1 0 5 28 1 0 10 29 1 0 10 30 1 0 11 31 1 0 11 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 13 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 16 41 1 0 16 42 1 0 17 43 1 0 17 44 1 0 17 45 1 0 21 46 1 0 21 47 1 0 22 48 1 0 22 49 1 0 23 50 1 0 23 51 1 0 24 52 1 0 24 53 1 0 24 54 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. > 2015-07-02 > R15169 > B3LYP/6-31G* > 0.1340 debye > -1081.11787253 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.8134 0.2705 13.9733 0.2875 26.8376 0.4693 35.3399 0.6989 44.5415 0.6569 52.5433 0.9021 55.8523 2.2495 60.4841 0.1794 69.6086 1.5764 87.5220 1.4446 93.1064 1.1964 99.4950 0.4248 108.1420 0.1210 121.0634 0.7800 129.5768 7.3763 135.5232 0.0736 151.0013 0.2060 161.8291 0.2603 173.3253 0.1277 174.3380 2.4313 195.2765 0.7871 229.4387 0.1509 246.8827 0.0834 252.4097 0.0157 254.5183 0.1882 260.4121 0.0905 284.4524 0.5963 337.9530 0.1931 352.2318 3.2972 376.9606 5.5057 410.0107 2.2290 422.9250 1.8182 438.5166 12.3988 453.9646 2.0829 488.1429 2.8341 506.6527 23.1615 573.6351 0.1495 580.1541 0.5726 640.6852 0.0113 652.1033 0.0160 705.4462 0.2925 711.7295 31.9533 733.6297 63.9459 739.7025 5.0986 746.1958 0.2280 753.7573 3.7701 769.1492 1.6141 799.5975 0.0142 804.3108 0.0031 815.6103 0.3125 822.9281 0.5452 868.8032 0.0387 881.9151 14.2083 886.8365 12.2574 905.9027 1.5558 918.6454 4.4674 962.4257 4.8504 965.8518 2.1210 984.5189 3.6587 988.8091 0.0418 1002.7555 9.2787 1013.3369 49.1458 1019.6616 23.5781 1030.3535 8.7359 1038.6727 4.1758 1043.4667 0.1863 1046.3740 27.3386 1052.6812 6.9989 1070.1963 1.8269 1073.2374 3.4607 1073.3420 0.3317 1091.1342 5.3807 1127.4727 181.9339 1130.7455 350.1232 1148.1141 4.3926 1150.9193 30.1697 1152.5213 39.5851 1202.1138 1.1682 1205.6876 6.8551 1217.3884 0.0199 1234.2526 7.9080 1253.6161 0.7771 1264.2594 107.8617 1273.0404 87.8797 1293.9378 885.4544 1303.7894 8.4706 1304.7043 5.4065 1310.4581 2.7266 1319.4857 31.6973 1337.6253 1.9480 1341.2811 2.0479 1341.9016 2.2574 1343.6104 13.6363 1345.8986 0.6456 1349.4233 0.0898 1352.1961 29.5612 1353.9629 1.5618 1356.4829 2.9704 1398.5539 1.4552 1407.1846 2.0335 1423.9880 1.0955 1427.7431 0.1187 1439.1211 12.5784 1442.5680 1.3717 1444.4635 1.2295 1446.7719 5.7563 1449.4445 21.4309 1515.3240 0.0907 1515.5993 0.0986 1519.4239 0.4828 1519.6178 0.6838 1522.8662 0.4934 1524.7804 0.7619 1529.5326 1.8162 1530.7609 6.1043 1531.0748 6.3902 1536.3926 5.4248 1537.0654 0.1877 1543.6070 3.6940 1546.5827 8.3395 1547.5522 3.0093 1551.3547 9.5516 1617.6610 0.0004 1666.8097 0.0005 1813.5655 593.2212 1814.8889 13.6852 3011.9703 1.0386 3014.5554 1.9717 3016.4083 0.2316 3024.4376 5.0607 3026.9270 15.4772 3029.9185 116.3769 3033.1287 0.0705 3038.3105 1.2038 3042.4409 42.5501 3045.6181 10.8212 3047.0251 1.9776 3047.9133 2.8713 3048.8489 19.4459 3054.0266 8.8485 3056.3212 33.5895 3056.4412 85.9547 3062.0079 0.2512 3074.4540 95.1518 3086.9554 6.3612 3088.9812 30.1004 3106.8863 65.8335 3111.9194 43.4966 3112.2148 13.8780 3118.0099 50.7115 3118.4607 42.8528 3118.5628 72.8167 3209.6098 10.5248 3210.9730 0.1030 3226.3997 8.2428 3227.6474 0.0006 > 0.51471 GHz 0.05100 GHz 0.04758 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$