NIST 08041422083D 1 1.00000 -1090.12885 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 37 0 0 0 0 0 0 0 0999 V2000 1.1899 -3.3199 0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -4.0334 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -3.8312 2.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -3.2129 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 0.3126 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 -1.0171 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -1.7382 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -1.0521 1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 0.2912 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5166 0.9854 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 2.6724 0.2766 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 2.9394 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9381 4.1703 -1.5785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 3.5224 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 3.5853 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 4.2643 -0.3908 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 4.8923 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 4.8647 -2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 -2.7543 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 -2.9345 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -4.3672 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 -3.9797 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -3.6733 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -5.0876 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 -3.8120 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 -3.3142 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 -4.8788 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 0.8277 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 -1.5057 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -1.5554 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 0.7993 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 3.3087 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1056 3.1616 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 1.8484 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 5.4393 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 5.4001 -3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 1 1 0 0 0 0 4 2 1 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 11 10 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 14 11 1 0 0 0 0 14 13 2 0 0 0 0 14 15 1 0 0 0 0 15 12 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 17 35 1 0 0 0 0 18 17 2 0 0 0 0 18 36 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. > 2014-08-04 > 94065-57-3 > B3LYP/6-31G* > 2.2694 debye > -1090.12884739 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.8844 0.0306 29.1280 0.5699 36.9887 0.0502 60.6342 0.2384 87.2186 0.5912 118.6256 0.0287 167.5953 0.5005 172.1415 0.2338 206.8157 0.2655 231.2156 0.1471 240.0792 0.5324 262.7421 3.4480 266.6735 0.2442 278.9237 2.2786 331.6458 3.2892 333.9134 0.0450 341.0030 0.7623 356.9315 0.3665 390.8895 3.2175 413.4698 0.3474 419.2545 0.4025 455.8735 2.9068 458.7110 0.5616 468.4922 2.5487 481.7548 3.9209 540.2036 1.1504 569.1482 17.7058 579.6640 0.9462 596.1522 3.8642 651.1511 0.0333 679.3922 1.0339 741.1640 1.4274 750.3680 6.3475 782.0113 1.1138 845.1632 22.1205 849.1378 2.9645 850.8560 0.4716 867.6646 5.7118 876.9365 7.7583 936.5237 0.9990 948.0866 0.8537 968.2617 0.0327 969.1512 0.1842 976.2774 0.2342 976.4878 0.1930 1008.0910 18.9706 1030.4066 24.3398 1054.8977 3.4242 1061.1373 0.0094 1073.1491 8.0001 1087.4846 43.3134 1107.3822 5.7255 1113.8221 40.0315 1144.2498 20.6131 1152.6129 5.8151 1227.1854 22.1255 1231.3660 0.7070 1238.7568 3.4003 1241.0873 0.9061 1243.5716 9.8720 1293.4633 0.6158 1299.4004 24.3873 1331.4134 2.0002 1346.6719 0.0498 1403.9463 60.8671 1424.5217 3.0925 1427.6215 3.7960 1437.6641 12.5366 1446.8414 10.7852 1459.3654 2.7331 1476.6370 4.6550 1507.0707 12.1986 1511.9704 0.0258 1515.2985 13.8900 1516.0906 2.5983 1519.7533 2.2305 1531.3771 9.5914 1538.2365 5.8014 1543.5749 16.4240 1551.0882 23.4069 1585.3973 15.4793 1596.2466 5.1748 1610.5767 2.0900 1653.4875 0.8486 3043.9335 23.3095 3044.0392 26.0119 3051.7572 26.6682 3061.8942 5.6437 3109.4998 3.8975 3109.9850 2.3235 3115.5071 21.6030 3117.8450 103.5033 3118.6638 5.3833 3121.0910 24.4795 3123.5560 41.4730 3160.3389 8.8937 3177.9523 4.4917 3188.1309 13.7788 3196.8892 57.5296 3197.2499 3.4531 3208.9384 8.8170 3224.7680 12.2442 > 0.87602 GHz 0.17943 GHz 0.17215 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$