NIST 08031215093D 1 1.00000 -586.05215 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 40 0 0 0 0 0 0 0 0999 V2000 58.1741 34.0736 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2218 34.6727 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 57.5881 34.1655 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1712 36.1989 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0154 36.9109 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5193 36.8883 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2200 36.2671 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5249 36.9558 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6991 36.2915 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4591 38.4368 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9927 38.4423 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 58.4749 38.3889 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7335 38.9400 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2994 39.0658 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8946 38.7810 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 57.4460 38.9920 -2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1008 32.9797 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 57.9222 34.4210 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 59.2209 34.3321 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 56.2278 34.2812 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 56.8637 34.5133 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 57.6049 33.0687 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 58.5801 34.5172 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 58.9354 36.7318 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 59.2328 36.3987 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 52.3590 35.2035 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 51.7154 36.7272 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 51.5227 36.3532 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 54.6669 35.2257 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 53.2905 38.9856 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 52.5801 38.6541 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 59.4259 38.8572 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 58.3617 38.5361 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 54.7366 40.0373 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 54.7441 38.5814 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 57.2906 40.1300 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 58.4373 39.3473 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 56.7032 39.6170 -2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 57.3254 37.9688 -2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 6 4 1 0 5 9 1 0 11 5 1 0 12 6 1 0 7 8 1 0 9 8 2 0 8 10 1 0 10 13 1 0 13 11 1 0 11 14 1 0 11 15 1 0 14 12 1 0 14 16 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 3 23 1 0 6 24 1 0 6 25 1 0 7 26 1 0 7 27 1 0 7 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 12 32 1 0 12 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 16 37 1 0 16 38 1 0 16 39 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. > 2012-08-03 > 41702-63-0 > B3LYP/6-31G* > 0.2886 debye > -586.052147620 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.0546 0.0248 62.1393 0.0272 85.0175 0.0187 125.7195 0.8873 165.8762 0.2005 178.6532 0.0431 189.4028 0.1070 210.2221 0.2253 226.9766 0.0640 241.8410 0.0199 253.3485 0.1713 272.6199 0.2028 280.6841 0.1153 298.5299 0.0106 310.9524 1.0595 345.4409 0.1076 400.1008 0.4276 416.2746 0.6029 437.1005 0.3758 445.2621 0.3295 466.0137 2.2774 483.8452 1.9223 523.3384 3.8065 564.3523 1.0578 607.0529 0.1544 639.1762 1.5339 694.7242 0.8822 738.4634 0.2430 800.4698 2.8419 808.9277 0.1418 857.9282 2.3577 869.3785 1.5282 887.3500 2.3400 910.7915 2.3436 937.7262 0.4041 944.4287 1.0743 968.9325 2.0596 973.1608 2.5966 995.0833 2.0857 998.1054 0.5371 1011.3371 4.7665 1026.6084 1.0625 1051.9269 3.1169 1063.2899 2.1258 1067.2228 6.5254 1103.6413 0.5616 1118.0755 2.6609 1124.1201 7.6861 1135.1243 1.2219 1146.6849 1.4485 1180.6541 3.4639 1186.4691 0.4341 1206.3485 2.0437 1221.0390 2.8207 1242.0156 3.8365 1247.6564 1.9341 1265.0014 2.2403 1295.0324 9.0330 1331.7427 1.3372 1347.6829 1.2242 1351.6373 2.9300 1366.1144 10.2212 1368.0651 0.3981 1385.2259 1.4925 1393.7320 1.3437 1398.9469 2.9079 1399.6811 3.5716 1419.1909 5.2450 1421.5133 3.2456 1428.8910 3.3616 1442.1653 5.3180 1442.7895 8.1719 1443.6738 3.4258 1504.2827 5.5834 1505.0278 0.9584 1508.3446 1.9944 1518.7731 1.8760 1519.0790 0.9411 1520.0449 6.8085 1522.2536 0.5959 1526.8670 2.5460 1533.4698 5.1079 1535.4199 2.0277 1539.8697 3.3225 1541.3077 3.8190 1670.7852 5.5064 1711.7406 4.0026 2965.9721 19.0136 2993.8644 37.8244 3011.6267 39.9926 3014.5422 13.1180 3019.0083 61.5515 3031.9140 45.8482 3032.0093 31.0850 3038.8860 18.1413 3043.9528 66.7858 3045.6726 57.1230 3047.0010 54.4678 3049.9898 26.6826 3059.9385 29.4901 3070.8640 55.4739 3074.3840 1.2605 3082.8026 42.8487 3102.0124 13.6221 3110.3941 34.1114 3111.3740 53.3738 3115.9891 28.2729 3117.5913 22.1453 3119.8535 52.5273 3124.4286 30.4399 3186.1555 28.7076 > 0.70599 GHz 0.51404 GHz 0.33896 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$