NIST 06211512433D 1 1.00000 -916.84179 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 63 62 0 0 0 0 0 0 0 0999 V2000 4.0809 -2.2324 -2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -1.6146 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -0.4398 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -2.6972 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 -1.0013 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 0.7151 -0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -0.6448 -0.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8159 -6.5211 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 -6.4950 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 -5.1391 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 0.5699 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 1.2193 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 2.4625 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 3.1453 -1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 4.3938 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 5.0832 -2.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 6.3303 -2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 -1.9048 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -2.3722 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 -3.7326 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 -3.7507 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1651 -5.1053 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7837 -2.9772 -2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 -1.4603 -3.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 -2.7325 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -2.2466 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6709 -3.3810 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 -3.3063 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9377 -0.2200 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4859 -0.5487 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 -1.7872 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2576 -7.5022 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3695 -5.7757 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9836 -6.2991 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8022 -7.2759 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 -6.7530 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1814 -4.3575 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8027 -4.8798 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 0.2925 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 1.2831 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 1.4905 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 0.4854 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 2.1879 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 3.1835 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 3.4194 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 2.4253 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 4.1195 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5969 5.1115 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 5.3574 -3.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 4.3669 -3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 6.8006 -3.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 6.0824 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 7.0789 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 -1.7639 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 -2.6847 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7135 -2.4306 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 -1.6148 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -4.4903 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 -4.0485 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -2.9677 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 -3.4943 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 -5.8890 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -5.3623 2.6426 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 2 5 1 0 3 6 2 0 3 7 1 0 7 11 1 0 7 18 1 0 8 9 1 0 9 10 1 0 10 22 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 1 23 1 0 1 24 1 0 1 25 1 0 4 26 1 0 4 27 1 0 4 28 1 0 5 29 1 0 5 30 1 0 5 31 1 0 8 32 1 0 8 33 1 0 8 34 1 0 9 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 11 39 1 0 11 40 1 0 12 41 1 0 12 42 1 0 13 43 1 0 13 44 1 0 14 45 1 0 14 46 1 0 15 47 1 0 15 48 1 0 16 49 1 0 16 50 1 0 17 51 1 0 17 52 1 0 17 53 1 0 18 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 20 58 1 0 20 59 1 0 21 60 1 0 21 61 1 0 22 62 1 0 22 63 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. > 2015-06-21 > U308129 > B3LYP/6-31G* > 3.4965 debye > -916.841788569 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.5312 0.0033 19.5921 0.3541 33.0828 0.0612 34.9232 0.4593 40.2473 0.6451 57.4577 0.0801 57.8675 0.1579 67.3565 0.3429 71.6471 0.0311 73.7709 1.1773 95.5944 0.1840 112.1825 0.1007 121.3605 0.2680 129.5225 0.0569 135.3058 0.0082 144.4407 0.1277 156.1929 0.1093 165.5596 0.2630 168.5857 0.1105 177.9578 0.0098 205.0871 0.2167 218.5636 0.1665 241.3956 0.2736 246.8715 0.5988 249.3302 0.1165 251.1016 0.0424 258.4696 0.0439 273.3534 0.0940 294.3556 0.9641 312.1032 0.4807 312.9015 0.5007 354.1649 0.8710 367.1023 2.5202 372.3605 3.0139 394.1135 0.4214 411.3885 1.8385 425.1256 1.1030 436.9904 12.6215 462.2659 1.0940 493.1538 3.0306 528.5398 7.4858 570.7904 3.2883 596.0749 2.6593 715.0290 0.9879 738.0305 4.7457 742.1091 4.5177 744.7926 0.8201 751.5717 3.1199 752.9550 2.3039 773.3456 1.4119 785.2055 13.5534 804.2257 2.4029 837.7547 3.4445 845.2907 1.0301 882.2860 1.2492 898.0393 2.1384 905.3419 1.2585 933.9189 1.2877 936.0235 0.4098 945.1945 0.7555 949.5164 0.7705 958.7842 3.6103 978.3335 0.4078 982.5775 3.8407 1007.1857 1.6335 1012.2047 0.6995 1032.6702 1.0520 1038.6327 2.3023 1042.2147 2.5314 1053.9932 0.6480 1057.1651 3.2571 1058.6681 2.1565 1064.0694 2.2016 1069.8834 0.9807 1074.3207 0.3553 1077.0114 1.7772 1084.8913 2.7314 1090.1726 4.1032 1136.7842 33.6245 1148.0140 2.1516 1149.2028 4.9777 1168.8956 90.5483 1217.2354 48.0126 1230.8410 8.6115 1239.0385 2.3435 1244.4931 14.2923 1247.4321 5.6242 1261.7605 1.8641 1264.8142 8.4314 1269.2693 5.7084 1282.7893 9.0368 1300.2486 10.8527 1303.5413 3.2813 1320.3019 0.6759 1326.6717 20.3099 1334.6444 12.7431 1341.0161 0.8450 1346.1671 3.6768 1347.7098 2.4713 1349.5253 5.8109 1354.5092 1.2500 1355.7880 1.1245 1362.2686 22.0597 1372.1302 9.2208 1376.7295 5.0628 1394.6513 3.2215 1415.2630 1.8887 1421.2297 23.7865 1425.3443 1.1087 1427.0926 0.0910 1428.0926 19.1337 1429.6632 0.5794 1431.5643 13.2838 1436.2137 8.6974 1440.1406 0.7030 1441.7871 1.0323 1451.4494 15.3974 1467.7554 67.2350 1504.0350 3.9633 1507.9833 3.8344 1511.6886 3.3675 1513.4670 2.2035 1514.7416 0.0916 1515.2160 1.1899 1515.9957 1.8518 1516.2286 0.1952 1518.0719 0.6978 1520.4756 0.0393 1523.9418 12.8991 1526.5895 3.2706 1529.2109 3.4027 1529.4561 6.3094 1530.2487 5.4897 1530.2928 1.8042 1533.0692 2.2886 1536.2047 0.1246 1538.5094 0.2200 1543.3816 4.3107 1545.3182 4.6822 1549.4913 10.6585 1552.9848 18.9971 1713.3266 243.0859 3010.1209 1.7592 3011.4462 1.4912 3012.5571 3.6858 3014.0458 2.7081 3015.8677 0.8535 3018.8417 15.7479 3024.3651 8.1106 3026.1834 2.6140 3028.3226 78.0541 3029.6310 119.9205 3033.4060 1.4839 3035.0019 18.0846 3039.6407 5.3854 3041.3058 42.9293 3041.8531 41.5332 3042.5139 8.7877 3044.6034 19.5603 3048.6682 18.3286 3051.8206 14.1925 3052.2673 21.0162 3054.0596 6.3529 3056.8696 3.8418 3060.6124 39.1718 3065.8000 7.7670 3069.1787 29.7131 3072.6438 79.4299 3079.0399 140.8531 3091.0314 44.7791 3100.8450 31.3661 3106.2438 71.3829 3106.4372 68.2971 3108.9144 15.5610 3110.3949 46.1211 3111.6317 44.1241 3112.9342 32.3009 3125.7887 37.1580 3127.9867 40.0198 3136.4998 21.3075 3149.6409 33.4774 3158.2907 18.6050 3174.8124 24.3724 > 0.17259 GHz 0.10790 GHz 0.07021 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$