NIST 08091211013D 1 1.00000 -725.93089 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 -4.2270 -2.6508 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5734 -2.9813 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8756 -4.4893 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8267 -2.1351 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 -3.2985 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4815 -2.6527 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 -0.6788 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8807 -2.2612 -1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6046 -2.8709 2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9921 -0.1844 0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3467 0.0797 -1.5618 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7212 -3.1387 -1.7136 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7736 -1.3513 -2.7154 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0588 -0.1595 -2.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0759 0.6112 -3.6691 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0713 -1.5671 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -2.9622 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4568 -2.6777 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8536 -4.7124 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1228 -5.0250 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8553 -4.8961 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 -2.9481 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 -4.3905 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 -3.0378 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2727 -1.9373 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9975 -3.5821 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2509 -3.1456 2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8910 -3.6894 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0551 -1.9689 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 1.0133 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3985 -1.4948 -3.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 1 0 4 6 1 0 6 9 1 0 7 10 2 0 8 12 2 0 14 15 2 0 7 4 1 0 4 8 1 0 8 13 1 0 13 14 1 0 14 11 1 0 7 11 1 0 1 16 1 0 1 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 3 21 1 0 5 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 11 30 1 0 13 31 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. > 2012-08-09 > 125-40-6 > B3LYP/6-31G* > 1.5948 debye > -725.930890618 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.6481 0.1454 63.3228 0.3101 81.5556 0.1292 127.0486 0.8496 134.6503 3.5606 139.9226 2.0629 143.9838 0.3379 192.4425 0.0881 211.9720 0.2717 220.4972 0.3477 245.9050 0.6246 254.5835 0.9985 286.9855 0.0896 302.4738 1.0719 336.4191 10.5195 349.5641 2.4642 363.6416 9.0540 388.9245 25.7863 419.8400 1.1603 445.1030 0.3872 502.8875 9.3749 552.0785 24.5400 633.0987 4.7586 646.0117 12.1427 677.0251 63.2222 683.7481 3.9838 701.6184 7.1964 731.5283 38.6141 744.3319 6.8330 755.9717 98.0243 782.4303 14.5246 791.4411 4.7391 865.3818 2.3016 938.8085 6.1718 962.0017 2.0501 971.0221 9.0051 991.9333 2.7795 1011.0343 0.6410 1029.5374 8.8751 1040.4619 6.6563 1080.0944 6.1508 1131.0642 6.9482 1146.9051 10.0012 1158.7946 40.8996 1176.1104 16.3706 1202.8829 4.4215 1219.4091 35.6121 1314.4061 9.1457 1334.5556 215.8460 1345.9617 53.8437 1363.8764 30.0409 1385.7405 0.4533 1397.3318 1.2178 1398.8265 19.6361 1416.3891 13.8112 1428.1809 210.2670 1439.0932 13.0216 1441.8761 16.9927 1445.5866 57.2082 1448.2566 12.9131 1512.4524 0.0587 1519.2741 5.8249 1525.6573 7.1488 1530.8317 13.2252 1537.9085 0.1571 1541.3629 3.7397 1544.7129 5.5162 1551.7174 3.8179 1788.5892 321.5001 1820.5334 368.3715 1851.7313 450.4456 3018.8527 16.8543 3047.8041 26.0827 3053.5872 16.7150 3063.1198 22.3538 3070.7612 21.5059 3077.2493 12.8014 3104.6090 9.7051 3116.7194 42.0755 3121.6357 37.6466 3125.3627 8.3516 3132.9954 44.9448 3136.4305 17.0849 3152.0622 10.0553 3173.1118 9.3292 3591.0836 71.8629 3596.2941 63.2942 > 0.74593 GHz 0.49571 GHz 0.46590 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$