NIST 08061420103D 1 1.00000 -715.20207 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 6.6760 4.2597 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3216 2.9673 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 1.8174 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5533 5.4296 -0.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1561 0.9964 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5546 1.5703 -2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7971 6.6798 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6445 5.3673 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -0.0388 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 0.5356 -2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 7.9113 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 -0.2726 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7145 9.1569 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 9.4990 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6270 9.9776 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 10.6259 -1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8048 11.1051 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 11.4330 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7832 4.4644 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3220 4.0862 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1854 2.6891 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 3.1743 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7596 1.1678 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 2.1931 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 6.5789 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4531 6.8671 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3271 6.2097 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2279 4.4541 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 5.3850 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 -0.6657 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0257 0.3582 -2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4576 8.0853 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9377 7.6896 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7206 -1.0807 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 8.8776 -2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2146 9.7323 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 10.8760 -2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 11.7299 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 12.3128 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 4 7 1 0 4 8 1 0 7 11 1 0 11 13 1 0 3 5 1 0 5 9 2 0 9 12 1 0 12 10 2 0 10 6 1 0 3 6 2 0 13 14 1 0 14 16 2 0 16 18 1 0 18 17 2 0 17 15 1 0 13 15 2 0 1 19 1 0 1 20 1 0 2 21 1 0 2 22 1 0 5 23 1 0 6 24 1 0 7 25 1 0 7 26 1 0 8 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 14 35 1 0 15 36 1 0 16 37 1 0 17 38 1 0 18 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. > 2014-08-06 > 13977-33-8 > B3LYP/6-31G* > 0.4730 debye > -715.202066908 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.1694 0.0013 22.4161 0.0052 26.2880 0.0103 36.0134 0.0081 59.8024 0.2300 65.3208 0.1303 85.6376 0.0050 119.5872 0.1715 173.9820 0.0273 208.2055 0.8201 233.2930 1.7017 279.7505 2.4213 290.1894 0.5472 328.5799 0.2317 342.3196 0.0259 398.3111 4.9632 408.9932 0.2299 417.3161 0.0145 418.0597 0.0220 476.5586 0.6218 513.1133 10.4515 538.0770 9.2752 584.3923 6.9798 624.4137 2.6048 636.6721 0.0097 636.9820 0.0140 715.9901 30.2997 716.5757 16.1292 767.3680 21.1888 768.0295 27.2535 788.5758 0.0341 798.4672 1.5966 819.4892 1.2959 843.8025 1.7932 860.6178 0.0043 861.1871 0.0027 893.1054 11.9584 920.8894 2.2647 929.3733 5.3215 964.7922 0.0260 965.2291 0.0236 992.6220 0.1135 993.3174 0.1338 1016.8042 0.4650 1018.5177 0.3759 1018.5653 1.7482 1039.7047 0.0400 1048.4065 1.6671 1058.3107 66.0029 1058.9242 10.4747 1059.3768 36.4968 1065.9353 10.0668 1116.5414 5.2158 1117.9451 1.0797 1153.2169 5.0746 1176.2989 19.4336 1191.3877 7.9624 1192.1784 0.0318 1194.0511 18.7126 1213.6386 0.0066 1213.7433 0.2708 1232.7611 0.6429 1235.1398 0.1569 1266.5543 5.6136 1276.8218 6.8678 1325.2666 11.5174 1335.5468 1.8274 1340.3960 1.2953 1360.0637 2.9374 1361.1006 0.6881 1364.0059 6.7573 1370.7441 1.2097 1372.8374 0.8029 1405.5468 50.2018 1442.9797 1.5348 1486.5458 2.3637 1501.3141 1.9615 1501.6337 7.0896 1508.7439 0.7071 1521.9374 0.3763 1529.0223 7.8784 1529.9015 9.1554 1531.0890 0.3510 1541.5336 10.1722 1546.9244 13.2154 1547.2478 10.6320 1643.7325 0.3537 1643.8500 1.8868 1665.6077 11.4337 1665.8876 2.1072 2919.7652 25.6162 2924.7149 32.6398 2935.9143 141.6389 3054.9161 2.3655 3055.0905 35.4923 3071.4299 0.1190 3080.5065 28.3096 3099.6082 35.9690 3100.0125 0.8213 3108.2169 59.2657 3142.2726 42.8140 3171.5362 11.4862 3171.7232 11.3295 3173.0095 4.7954 3173.2691 6.5139 3185.7800 8.0906 3186.2984 7.5318 3194.7577 38.0608 3195.1236 47.5731 3207.1527 25.3801 3207.7670 23.3792 > 0.99208 GHz 0.12634 GHz 0.11889 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$