NIST 08031215033D 1 1.00000 -905.41338 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 71 70 0 0 0 0 0 0 0 0999 V2000 361.8385 -0.3658 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 360.6769 0.6201 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 361.1539 2.0659 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 360.0610 3.1546 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 359.0561 2.9595 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 360.7235 4.5404 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 357.7697 2.2027 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 356.8136 2.0212 2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 355.5277 1.2666 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 348.8927 -1.7347 4.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 350.1546 -0.9374 4.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 347.9714 -1.9896 5.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 351.0882 -0.7040 3.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 352.3550 0.0843 3.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 353.3002 0.2967 2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 354.5745 1.0715 2.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 341.4873 -5.2662 7.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 342.3885 -4.9716 6.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 340.2385 -6.0766 7.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 343.6422 -4.1616 7.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 344.5465 -3.8743 5.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 345.8020 -3.0667 6.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 346.7131 -2.7930 5.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 361.4771 -1.3922 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 362.4495 -0.1124 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 362.4986 -0.3550 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 360.0663 0.3090 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 360.0212 0.5654 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 361.8394 2.3161 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 361.7576 2.1222 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 359.4949 3.1150 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 359.5593 2.4492 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 358.7649 3.9451 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 359.9753 5.3409 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 361.4283 4.6979 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 361.2812 4.6545 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 357.2515 2.7494 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 358.0141 1.2178 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 357.3341 1.4833 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 356.5537 3.0072 2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 355.0031 1.8051 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 355.7913 0.2834 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 348.3323 -1.2011 3.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 349.1858 -2.6985 3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 350.7064 -1.4652 5.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 349.8632 0.0327 4.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 348.5342 -2.5218 6.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 347.6757 -1.0269 5.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 350.5396 -0.1732 2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 351.3753 -1.6753 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 352.8952 -0.4412 4.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 352.0700 1.0614 4.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 352.7641 0.8281 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 353.5781 -0.6814 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 355.1042 0.5433 3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 354.2994 2.0540 3.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 342.0678 -5.8071 8.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 341.1856 -4.3176 8.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 341.8077 -4.4303 5.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 342.6891 -5.9213 6.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 339.6175 -6.2717 8.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 339.6191 -5.5443 6.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 340.5080 -7.0454 7.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 344.2196 -4.7015 7.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 343.3411 -3.2102 7.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 343.9700 -3.3341 5.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 344.8463 -4.8263 5.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 346.3737 -3.6033 7.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 345.5032 -2.1106 6.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 346.1431 -2.2558 4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 347.0101 -3.7501 4.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 16 1 0 10 11 1 0 10 12 1 0 11 13 1 0 12 23 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 2 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 5 32 1 0 5 33 1 0 6 34 1 0 6 35 1 0 6 36 1 0 7 37 1 0 7 38 1 0 8 39 1 0 8 40 1 0 9 41 1 0 9 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 11 46 1 0 12 47 1 0 12 48 1 0 13 49 1 0 13 50 1 0 14 51 1 0 14 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 18 60 1 0 19 61 1 0 19 62 1 0 19 63 1 0 20 64 1 0 20 65 1 0 21 66 1 0 21 67 1 0 22 68 1 0 22 69 1 0 23 70 1 0 23 71 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 > 25117-30-0 > B3LYP/6-31G* > 0.0413 debye > -905.413383300 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.9502 0.0003 17.2301 0.0001 21.1738 0.0001 30.8424 0.0004 35.5844 0.0003 39.5543 0.0010 49.4396 0.0024 58.0266 0.0026 70.0143 0.0005 72.1687 0.0024 84.5632 0.0020 95.2971 0.0128 100.9964 0.0023 108.5496 0.0024 114.2076 0.0066 114.8244 0.0022 121.1904 0.0024 130.8047 0.0037 141.9283 0.0019 145.2054 0.0005 158.0510 0.0014 162.3246 0.0007 168.3028 0.0010 173.9192 0.0093 174.8267 0.0007 177.9833 0.0009 212.9807 0.0836 222.0976 0.0018 248.9107 0.0020 251.5008 0.0154 255.0155 0.0027 286.7919 0.0088 307.4123 0.0231 313.2838 0.0819 351.7440 0.0445 381.2276 0.1976 408.7521 0.0480 435.6212 0.0080 457.4724 0.0158 463.2917 0.0076 485.1199 0.0054 501.0564 0.0806 521.9614 0.0241 526.8452 0.0509 734.4781 2.6719 737.2424 2.6509 737.6400 2.0827 738.4981 5.7971 740.6955 0.5731 747.0600 0.1143 758.0436 0.6934 761.6390 1.7509 776.5835 0.0178 802.5953 0.4511 831.6529 0.0297 848.2304 0.2135 865.2399 0.5369 883.3033 0.5791 904.2507 1.4790 906.3344 0.1739 913.0026 0.8734 942.8438 0.2625 969.3179 1.3114 978.9468 0.0529 984.5406 0.0042 986.9769 0.3295 1003.3989 0.1169 1007.5946 0.1940 1011.9661 0.0245 1023.1073 0.0554 1025.9828 0.2021 1040.2416 0.0393 1043.5512 0.1384 1047.5024 0.0430 1053.8494 0.1936 1059.5678 0.1050 1067.6982 0.2225 1069.7073 0.1789 1071.3017 0.0169 1072.1787 0.1178 1073.9059 0.0115 1076.0162 0.0762 1076.1425 0.0104 1077.7144 0.1310 1086.0224 0.4666 1097.9500 1.0793 1119.2856 0.2885 1150.6542 2.0875 1160.7149 0.1919 1182.1807 2.3150 1209.7962 0.3421 1220.9369 0.1227 1226.6845 6.0279 1232.9773 0.1163 1246.2874 0.0682 1249.8150 0.3537 1265.3556 1.3102 1269.0069 0.4709 1281.3346 0.6968 1289.1635 0.1891 1294.8879 0.7214 1308.1028 1.1172 1310.1212 0.4107 1319.0050 2.1690 1323.1438 0.1077 1328.2328 0.1444 1335.3461 0.1208 1335.6037 0.4728 1339.0904 0.1767 1342.6422 0.0055 1344.3704 0.2496 1345.9269 0.0808 1348.6367 1.1861 1351.0172 0.4954 1352.3441 0.3111 1354.5090 0.2745 1356.1050 0.1976 1356.8677 0.5444 1364.3696 0.0783 1379.0207 0.6943 1386.3973 2.3490 1395.3668 0.5847 1405.6597 0.8026 1413.1603 0.4629 1420.0071 0.0524 1424.6562 0.3323 1425.4465 1.1966 1426.2470 0.3605 1427.4127 1.1167 1428.4846 0.0085 1428.7372 0.8086 1441.9145 1.0005 1442.3457 0.5437 1444.6744 0.7923 1509.4231 0.1278 1512.3845 0.0016 1512.4207 0.0569 1513.5724 0.0791 1513.7235 0.1713 1515.3612 0.0030 1515.5591 0.3807 1517.1391 1.0376 1517.6460 0.0403 1518.7730 0.6587 1521.4282 0.9697 1524.5728 0.7365 1524.9476 0.2660 1528.7318 3.4858 1529.4804 4.7016 1529.9511 5.7359 1531.3430 2.3525 1531.4008 2.7198 1533.2661 0.4471 1536.9388 0.4845 1540.0059 1.3970 1541.4821 2.0166 1543.3610 1.1055 1545.2551 0.0162 1546.5192 7.1617 2998.3005 3.7979 3006.4978 19.5144 3008.2144 1.2892 3008.6025 0.0659 3009.2126 0.7132 3009.6837 0.1124 3010.3608 0.4908 3011.1269 0.3484 3012.1520 0.7960 3012.8140 0.1866 3014.2713 0.5935 3014.8100 1.3141 3015.5597 6.6697 3017.9267 0.3190 3021.2503 1.8282 3024.2618 1.8184 3026.5354 5.8387 3028.2640 56.8055 3029.6005 373.6373 3029.9092 5.2319 3030.1799 28.9910 3030.4494 7.6367 3030.6809 16.1188 3031.0872 20.3875 3032.3935 5.2595 3034.8509 1.2076 3036.4265 53.0220 3038.0616 6.4533 3038.5532 11.5933 3041.1647 48.3957 3041.2639 40.7981 3042.9876 3.0428 3046.5444 39.5068 3048.1407 2.8623 3053.8337 1.4723 3059.6443 4.1199 3065.1708 2.2198 3069.5359 22.0992 3070.9556 27.7413 3074.9651 0.1546 3078.3594 339.0751 3083.2109 160.2012 3099.6553 39.5577 3105.9246 70.1461 3106.5262 63.8941 3107.4419 58.6768 3110.2909 46.3229 3110.5347 47.1165 > 1.07291 GHz 0.02489 GHz 0.02452 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$