NIST 08031420523D 1 1.00000 -1341.60456 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 35 0 0 0 0 0 0 0 0999 V2000 -0.5483 0.4515 -1.5044 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -0.2835 -1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6321 1.0886 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -0.4869 -1.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 0.1629 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 0.9654 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 1.8075 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 1.4916 1.6533 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 0.1939 0.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1423 -0.4809 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 1.0128 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1992 0.3660 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2766 0.8843 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0972 0.6410 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2486 1.6652 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1311 1.9207 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0584 1.4222 -2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3783 2.9198 -2.1157 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.0487 3.7199 -1.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5057 1.7733 -2.6661 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7617 3.5205 -3.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -0.7759 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 2.4301 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 1.9933 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9520 -1.3921 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4769 -0.7759 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 1.2102 2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3605 0.6799 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 0.2452 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0771 2.0835 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9760 1.6548 -3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4104 1.9637 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5642 1.8228 -3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 1 1 0 0 0 0 2 4 2 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 6 8 1 0 0 0 0 6 5 2 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 5 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 9 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 17 14 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 32 1 0 0 0 0 20 33 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. > 2014-08-03 > 21267-98-1 > B3LYP/6-31G* > 3.2545 debye > -1341.60456209 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.1004 0.4725 21.4144 0.5830 26.2723 1.8178 42.3307 1.5320 73.5769 0.0218 114.5713 25.1842 117.9673 11.2411 136.5030 6.6417 187.2330 1.9605 203.0685 1.1776 214.6854 4.2662 243.5019 19.7484 282.0867 34.9274 294.5530 2.5222 305.5476 263.2106 319.7836 28.8924 334.9548 5.5088 366.4130 0.7662 384.0718 5.0015 416.9544 0.2443 440.0522 0.6387 460.8192 7.2671 524.0371 7.9572 525.5229 20.5394 532.1332 3.0565 548.3940 57.5359 562.5368 8.6168 578.8655 17.8810 609.6371 31.0120 646.4583 0.3243 655.4220 13.5281 667.0156 132.8364 672.4759 189.4920 689.5785 4.5854 723.7936 49.5460 738.2234 1.6943 780.1608 32.7700 806.3487 14.0796 827.1308 21.1822 842.3448 3.5923 860.7017 12.2474 874.0462 58.4100 884.3238 97.7615 906.6723 7.9231 964.5713 3.9750 971.3447 1.6663 975.9850 1.2334 1004.7706 2.6021 1016.6846 19.2381 1037.1663 5.9858 1074.9479 12.3409 1093.5194 53.8361 1106.7101 4.0433 1142.4475 76.9813 1143.4326 126.6936 1174.4418 9.0965 1219.1073 6.5776 1225.2439 9.7564 1231.1338 12.5748 1279.5395 71.9870 1292.9638 7.7723 1341.4306 165.6991 1344.4690 24.3335 1349.0552 58.2755 1360.5472 35.3020 1374.5101 33.2710 1386.4935 79.0461 1407.2263 13.7971 1420.8256 13.8844 1455.5209 40.7859 1461.3845 2.1846 1504.1686 7.4458 1520.2486 75.4602 1541.0006 4.0718 1546.5239 37.7096 1618.8460 28.2051 1626.3366 39.4573 1633.8765 4.9423 1636.3152 116.4459 1658.1026 9.2360 1681.7468 636.7680 3083.3573 20.6321 3132.5374 3.0934 3186.7684 11.8559 3190.6420 29.8495 3203.4172 1.3225 3230.3864 0.2065 3231.2657 1.0704 3258.2183 0.9596 3494.2495 43.5840 3597.7842 97.0733 3605.9849 35.6297 3721.0521 46.3891 > 0.69907 GHz 0.11804 GHz 0.11288 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$