NIST 07021510223D 1 1.00000 -894.49175 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 53 55 0 0 0 0 0 0 0 0999 V2000 1.8579 3.9478 2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 4.6230 4.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 5.2468 4.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 4.2233 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 2.7992 2.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 4.8228 2.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 3.8083 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 5.1478 4.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 5.0566 1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 5.1361 4.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 5.9288 5.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 1.6978 5.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 1.3906 3.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 2.3114 5.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 1.4935 5.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 1.3344 3.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 1.3728 2.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 1.9806 4.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 0.6430 2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 2.6483 5.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4640 2.0092 3.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 3.8533 5.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 2.6510 7.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 4.5568 4.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 2.8868 3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 2.8171 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 4.6826 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 3.1219 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 3.3217 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 4.1278 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1038 5.6713 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1433 5.5858 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2284 5.1494 4.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 6.0225 5.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 5.9091 6.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 5.4666 6.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 6.9816 5.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 0.9587 5.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 0.9079 6.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 2.4443 5.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 1.0511 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 0.6636 2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 0.0631 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.3388 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -0.0595 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8639 0.9901 3.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1237 2.5550 4.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5620 2.4636 2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 4.1451 6.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5118 3.6372 5.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 1.7501 7.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 3.0392 7.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 3.3808 7.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 4 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 4 2 0 0 0 0 6 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 6 1 0 0 0 0 8 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 22 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 13 12 2 0 0 0 0 13 17 1 0 0 0 0 14 12 1 0 0 0 0 14 23 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 13 1 0 0 0 0 16 19 1 0 0 0 0 17 5 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 16 2 0 0 0 0 18 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 14 2 0 0 0 0 20 18 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 20 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 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 > 77897-19-9 > B3LYP/6-31G* > 0.3054 debye > -894.491751419 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 57.4905 0.0339 75.0893 0.2175 90.5141 0.0759 103.1822 0.0371 111.7735 0.0899 114.4647 0.3243 129.9966 0.8330 142.3855 1.4180 149.3657 0.3440 150.4894 0.6473 176.5418 0.2338 189.8691 0.1344 191.9376 0.1537 209.9898 0.0177 215.4956 0.2617 235.7618 0.0373 263.4443 0.0438 279.3032 0.1714 294.9300 0.4616 306.0221 0.5919 320.8903 0.7116 336.9271 0.2113 342.5029 2.0120 356.3744 2.4827 365.5322 2.3794 373.5407 0.2886 376.2487 0.2312 385.1902 2.3343 410.2026 0.2275 424.7406 2.5874 448.2882 0.1262 456.6096 0.1767 476.3811 0.4784 496.2444 4.3521 530.1896 0.7464 536.5320 0.8530 550.9000 0.0824 561.2323 0.6963 574.6682 0.6512 579.6189 0.7616 601.2882 0.5014 608.7873 0.0106 656.6408 0.1045 688.8344 0.5410 717.8951 0.7618 734.8763 0.8281 743.5750 23.0365 778.0014 0.2578 780.7824 0.9168 831.5106 2.1084 846.7521 0.7651 868.8269 6.0662 881.9062 3.1186 904.7588 3.3354 912.3790 1.2312 931.9137 0.8544 983.5015 0.0796 993.4565 1.2134 1001.8765 1.1161 1018.3088 14.4994 1034.8069 2.3580 1043.6229 5.3525 1047.3141 2.0009 1050.8252 1.3579 1056.9518 6.1808 1069.0565 0.7626 1069.4276 0.6026 1071.6693 0.8334 1075.5518 1.8530 1078.5161 4.3886 1079.9837 3.6160 1085.7911 0.4884 1088.9180 0.7167 1101.1214 0.0521 1120.8150 0.0460 1192.4665 2.1426 1216.0438 1.5255 1221.9996 2.2801 1224.6821 1.2204 1234.0830 1.0883 1255.6194 2.5361 1275.2853 0.1945 1286.4950 0.7542 1305.8666 0.4261 1319.0549 0.1257 1323.8610 0.3768 1348.2552 0.1856 1351.6097 0.2519 1369.3196 1.1135 1373.0639 3.0474 1430.6106 0.0541 1435.4049 0.3832 1436.0677 0.2211 1439.1900 0.5122 1443.0015 0.7748 1445.2063 1.0230 1446.5205 0.9147 1449.9180 3.2274 1454.3536 1.2840 1460.4538 7.6474 1485.7405 1.9519 1502.9332 0.4309 1506.2138 0.9332 1508.9859 3.3494 1509.9563 3.2923 1512.1463 3.0904 1514.4535 0.1929 1517.2407 2.7602 1520.7563 0.7936 1523.5276 13.0222 1526.8034 3.2816 1529.3891 9.8777 1530.2700 6.1711 1533.5627 11.8205 1536.9449 4.3057 1539.9436 5.4149 1541.0066 2.4688 1543.2244 13.8267 1551.4705 18.7037 1601.0442 2.8117 1610.2352 2.1838 1614.5448 1.4180 1637.3482 4.8668 3033.1642 25.0154 3038.0768 1.7677 3041.0524 20.0122 3041.5722 12.7830 3042.2066 48.4249 3044.1394 44.2278 3046.0312 65.2739 3046.8588 18.7130 3052.2526 43.9764 3056.8826 87.0026 3065.9945 50.9021 3080.4327 48.5273 3080.8032 68.1690 3082.3881 1.0837 3083.2112 34.8250 3086.9575 1.5305 3088.4776 10.8556 3091.7657 7.5732 3100.7989 14.6095 3120.7478 0.9955 3124.7149 20.9236 3126.5582 24.7849 3135.9034 27.0591 3143.7062 12.3825 3147.4093 47.6600 3148.3012 18.3666 3150.3866 24.3478 3152.8250 22.4816 3154.7973 15.4163 3162.4230 21.3027 > 0.32795 GHz 0.31517 GHz 0.28660 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$