NIST 07021513073D 1 1.00000 -1116.47465 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 37 0 0 0 0 0 0 0 0999 V2000 1.1019 -0.0370 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 -1.3074 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -1.7595 0.5904 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -1.8678 1.6628 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 1.1231 0.3314 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 -2.9257 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 1.2947 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -4.2639 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 2.6419 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 0.4401 -1.0686 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 -4.5324 0.8463 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 -5.0116 0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 3.8088 -0.4851 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -5.6527 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 4.3260 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -5.3300 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 5.6514 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 3.8076 1.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 -6.1108 -1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9103 -4.0879 -1.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 5.9304 -1.6416 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 0.2094 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 -0.2667 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 -1.2666 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 1.8872 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -2.8925 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 -2.8821 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 2.6256 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 2.7253 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 -3.7911 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 4.3348 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 -6.1960 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 -6.3399 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 6.4348 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 5.6273 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -4.0179 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 6.9312 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 5.5325 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 2 1 0 0 0 0 3 24 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 5 25 1 0 0 0 0 6 3 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 11 30 1 0 0 0 0 12 8 2 0 0 0 0 13 9 1 0 0 0 0 13 31 1 0 0 0 0 14 11 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 15 2 0 0 0 0 19 16 2 0 0 0 0 20 16 1 0 0 0 0 20 36 1 0 0 0 0 21 17 1 0 0 0 0 21 37 1 0 0 0 0 21 38 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. > 2015-07-02 > 7093-67-6 > B3LYP/6-31G* > 10.5336 debye > -1116.47465301 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.5178 0.5467 20.2856 0.3001 30.6748 0.0448 33.8009 1.2881 39.2330 2.5817 40.3086 1.1872 58.8007 4.2774 74.6897 1.4233 89.8417 0.1635 103.2214 3.4219 124.4430 18.7309 137.3357 23.7745 140.4892 4.3778 188.7200 0.5299 203.3161 5.9046 226.0511 12.2557 244.9415 5.9958 253.2483 16.8519 256.2491 1.4135 273.5409 14.2535 296.0870 10.6589 312.8011 11.8493 334.0916 9.3683 420.3325 10.4245 423.5612 39.5726 456.8525 43.0363 493.2601 25.3025 508.5185 4.6197 514.8339 37.3015 558.6932 1.6116 579.4142 36.5956 591.9318 32.4713 614.7684 14.6695 643.5719 40.3247 650.7681 34.5217 690.3097 66.8854 701.6458 126.4807 707.5176 90.5468 723.0698 49.4410 738.2526 107.5244 744.1698 8.0461 786.3675 12.1935 824.4637 3.5046 833.3920 3.2430 854.6832 8.5887 863.5475 12.0406 883.1875 63.5068 893.4898 25.0770 903.2341 10.1185 965.7202 43.4311 1004.0492 3.0496 1013.7555 1.2064 1033.3100 1.0297 1059.5027 4.6843 1083.2574 6.4618 1105.3360 6.8131 1118.5386 1.6549 1127.4134 6.3002 1152.3928 5.6102 1188.0172 1.3559 1198.6243 199.4482 1264.6083 28.5996 1269.1185 40.9770 1287.6685 15.4725 1300.0125 27.6495 1304.4007 37.5061 1323.3508 55.6741 1332.0568 18.0527 1337.1628 12.2326 1342.9790 10.6780 1377.6570 28.4098 1381.9842 12.6205 1387.1129 7.9136 1389.9129 3.9774 1391.3773 31.3586 1405.8183 10.0795 1474.9701 10.1940 1488.7181 10.8366 1489.3199 18.2442 1490.8226 11.4715 1503.4289 12.5687 1573.3453 237.7954 1599.5901 274.3123 1603.4931 199.5540 1606.9580 170.8748 1702.4990 38.5784 1741.9536 192.8772 1751.6876 15.3716 1764.1344 397.2463 1796.7424 349.4777 1848.7447 333.8937 3043.3131 27.8318 3065.0021 8.2313 3065.7252 17.1162 3076.7725 14.8570 3079.6521 30.5419 3096.0462 9.8754 3125.2787 3.4742 3163.5043 4.2371 3163.7804 6.4555 3165.1648 5.4211 3455.3614 384.3850 3478.1642 320.3480 3483.1094 110.6709 3496.7510 1.8441 3549.8128 119.7790 3581.2347 2.8474 3685.0389 45.0797 > 0.68016 GHz 0.10356 GHz 0.09896 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$