NIST 06101516073D 1 1.00000 -998.69410 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 48 0 0 0 0 0 0 0 0999 V2000 6.5746 1.1376 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4024 0.6791 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 -0.2955 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6991 -0.8331 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8681 -0.3872 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 0.5924 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 5.3679 1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 5.3596 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 3.9451 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 3.2728 -0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1380 3.5314 -0.8626 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5406 2.1953 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 1.7712 -2.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 5.8636 -0.3133 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 7.1656 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 7.5396 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 8.0047 -0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 9.4137 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 9.8827 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4587 5.1157 2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 6.1238 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0419 4.4122 2.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 1.0980 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5529 -0.6393 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7447 -1.5948 2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8313 -0.7989 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7191 0.9338 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7478 6.3954 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 6.0069 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8931 4.1505 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5753 2.3443 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1450 0.8402 -2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7926 2.5427 -3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 1.6151 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 5.1664 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 9.8994 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 9.6053 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 10.9670 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3491 9.3964 -2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 9.6542 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4725 5.1464 3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7604 4.0930 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4699 5.9529 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6433 6.0668 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1898 7.1529 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 4.5635 3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 4.5836 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 3.3631 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 9 11 1 0 11 12 1 0 12 13 1 0 12 1 1 0 8 14 1 0 14 15 1 0 7 8 1 0 15 16 2 0 15 17 1 0 8 9 1 0 17 18 1 0 18 19 1 0 7 20 1 0 9 10 2 0 20 21 1 0 7 22 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 2 23 1 0 3 24 1 0 4 25 1 0 5 26 1 0 6 27 1 0 7 28 1 0 8 29 1 0 11 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 13 34 1 0 14 35 1 0 18 36 1 0 18 37 1 0 19 38 1 0 19 39 1 0 19 40 1 0 20 41 1 0 20 42 1 0 21 43 1 0 21 44 1 0 21 45 1 0 22 46 1 0 22 47 1 0 22 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. > 2015-06-10 > R587474 > B3LYP/6-31G* > 5.4504 debye > -998.694103235 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.1750 0.0378 23.3447 0.2194 27.8491 0.3030 45.2380 0.0045 50.6079 0.2649 59.4445 0.3970 73.6175 0.0966 88.0374 3.3339 100.5914 2.3158 109.6350 0.1014 127.3066 1.3194 134.3287 3.1953 164.0460 1.7250 177.0122 0.5977 205.8787 0.4707 213.0677 0.7812 227.6424 1.2569 232.9375 0.5385 246.8495 0.2129 251.2755 0.8845 262.0553 2.5722 277.6421 5.3227 301.9340 11.4907 324.7365 4.4337 340.0342 11.5299 371.5568 7.8679 412.4699 8.0682 417.5460 3.8290 420.4312 0.7349 440.4876 6.0569 465.5891 52.8970 487.9366 18.3206 537.6144 11.4906 551.1208 20.3966 604.0062 69.5227 608.5936 21.5215 632.2633 8.9920 636.1579 0.5471 673.8102 13.4530 718.0366 20.3537 721.0780 20.1976 757.8190 24.6242 764.5351 7.0115 780.5801 1.5483 793.2481 14.4638 807.2156 3.6907 817.8990 5.1884 834.7010 3.4849 866.8008 3.2310 868.0133 0.0181 908.9469 0.1296 911.3832 3.8935 935.0332 5.8273 951.8796 3.0895 963.6081 22.5727 978.1534 1.3889 987.7593 7.5534 1005.2098 2.4509 1017.4819 0.7202 1030.3717 12.2427 1036.6508 2.5062 1045.6677 1.6999 1062.4819 1.3805 1092.6120 109.0505 1099.4580 21.6878 1111.3739 3.8640 1119.2897 14.9620 1135.7975 111.1892 1145.8727 1.3205 1154.7869 19.3070 1184.1158 11.1820 1193.9501 0.2237 1201.5724 7.1585 1208.5811 28.2731 1219.8449 1.3625 1233.2537 8.9869 1256.4557 71.0147 1288.5809 45.4783 1320.4530 6.1421 1323.9358 21.6528 1343.0094 4.2459 1348.5333 6.6332 1362.7188 214.2940 1366.7325 3.9881 1372.7384 238.2373 1379.4706 7.7733 1394.4739 4.8000 1408.8542 40.2801 1415.5536 5.1046 1428.3036 70.7440 1436.4175 16.9469 1445.2730 7.7595 1445.9737 0.3031 1450.1075 20.6488 1487.1324 109.7540 1504.0982 11.8752 1513.9421 12.5140 1515.4330 26.6739 1519.2934 19.8642 1521.4348 1.3175 1529.6912 1.2403 1530.7173 1.2665 1532.5500 5.9687 1537.3654 2.6739 1538.5478 3.0029 1539.0023 19.0742 1545.4752 7.4387 1572.1465 155.3029 1643.0748 1.2649 1663.5212 2.0375 1760.4104 174.1658 1823.1086 613.3181 3037.7418 5.4008 3039.8595 14.8139 3045.0068 23.4678 3054.7968 29.5259 3057.6618 17.6697 3059.5693 15.7854 3067.3789 35.4867 3068.0559 8.0679 3088.8081 30.2323 3092.6325 24.4420 3101.9659 53.3308 3116.7199 31.5250 3117.8961 38.3945 3121.0827 27.6075 3129.6299 30.2838 3134.1772 20.2886 3137.9299 12.1058 3155.8799 25.1939 3168.2196 11.0242 3182.3488 5.6666 3184.3129 2.1333 3194.8156 28.6302 3207.5691 26.4489 3226.4909 3.4449 3604.2231 103.6552 3618.3291 23.7687 > 0.55463 GHz 0.13281 GHz 0.12733 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$