NIST 07011418583D 1 1.00000 -594.86518 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 0 0 0 0 0 0999 V2000 6.4248 1.9029 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8504 0.5742 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 2.1849 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9077 1.5163 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 1.8745 0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 1.1448 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -0.2090 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 -1.3467 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -0.4588 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -1.4325 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 -2.3970 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -2.5264 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 -3.4861 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 -3.5711 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -4.7364 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 2.7123 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8684 0.3400 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 3.2111 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3023 -1.4898 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 -0.6492 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1993 -2.3489 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 -2.5705 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 -4.2812 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 -5.0077 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -5.6208 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -4.4940 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 3 0 4 6 1 0 7 8 1 0 14 15 1 0 1 2 1 0 2 9 2 0 9 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 8 10 1 0 10 12 2 0 12 14 1 0 14 13 2 0 13 11 1 0 8 11 2 0 1 16 1 0 2 17 1 0 3 18 1 0 9 19 1 0 10 20 1 0 11 21 1 0 12 22 1 0 13 23 1 0 15 24 1 0 15 25 1 0 15 26 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. > 2014-07-01 > 114772-53-1 > B3LYP/6-31G* > 4.0411 debye > -594.865184852 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.2256 0.5021 57.0487 1.0594 64.8860 1.6873 94.8556 0.6525 137.9062 2.5295 153.1975 2.0264 206.8212 1.6083 277.5425 0.5081 290.7655 0.8085 350.2901 0.1014 387.7277 1.6755 399.3214 0.7060 420.8221 0.4988 480.1427 4.7001 516.8472 5.1996 550.8100 2.8837 577.2535 1.5970 583.4514 4.1497 608.6120 1.8840 656.1378 0.4833 693.2630 2.0597 731.0092 0.6783 763.0624 6.7728 780.1270 47.7661 789.6792 2.9962 827.5748 2.2432 839.7168 17.8961 855.2431 1.0987 899.0865 0.1419 961.9362 1.5971 966.7889 0.5837 970.1180 0.2466 997.9739 0.1232 1019.9320 0.1875 1023.4444 5.7739 1049.5537 0.1478 1075.2775 13.6494 1079.0392 0.9336 1136.4758 1.4296 1156.1495 3.6017 1199.9366 0.6189 1219.9589 1.1539 1225.3457 5.1619 1244.0762 2.3035 1286.5326 0.4836 1308.3927 9.1348 1337.9865 0.7584 1344.1940 0.5863 1356.0761 0.8092 1443.8014 0.2733 1451.4745 3.3345 1487.4146 7.8548 1517.0986 5.9215 1519.6599 16.5183 1526.1609 28.1319 1566.4106 5.1916 1611.4299 3.4657 1626.7734 1.5261 1653.0288 13.0538 1672.4620 8.5671 2342.1873 22.8534 3042.8090 32.3058 3099.4694 20.3848 3125.8871 15.9153 3178.9051 16.6739 3183.7256 17.8415 3192.8840 3.3163 3199.1000 12.7831 3206.0190 6.3013 3213.5266 15.8074 3215.6346 4.9276 3222.4948 13.8586 > 1.27535 GHz 0.37776 GHz 0.30649 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$