NIST 08061217053D 1 1.00000 -556.00790 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 -1.7661 -0.3768 0.3605 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 -1.3321 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 -0.7362 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 0.6285 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 0.8101 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -1.3492 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 -0.7864 -0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 -2.6517 0.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 1.6585 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 -2.7068 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -3.3395 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 -3.9309 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 -0.5254 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 1.6800 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 1.8421 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 2.6059 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 1.3327 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 -2.7908 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 -2.9523 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 -3.4695 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -4.1221 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 -2.6432 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 -4.5968 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -4.5108 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 -3.1356 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 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. > 2012-08-06 > 2199-52-2 > B3LYP/6-31G* > 3.8826 debye > -556.007896909 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 41.5649 0.2422 62.4428 3.3232 92.3384 0.2761 109.4018 0.0775 137.4021 1.2513 143.5159 0.6633 166.5926 0.0898 225.4002 2.0686 233.3431 2.1502 259.4859 1.3726 315.7006 3.4720 316.4900 0.2071 353.5898 13.3651 406.2905 2.0560 459.7141 2.9786 507.1142 78.0359 534.4437 1.7908 598.2471 2.2058 638.5680 0.0328 665.7345 18.1518 721.5696 17.7703 756.6788 1.3378 774.9695 6.8395 781.2461 12.6364 846.7507 1.9347 885.5320 1.8853 994.8748 21.0753 1018.0029 9.0267 1027.5808 1.8812 1071.3617 1.7914 1083.7007 4.5983 1084.4784 7.5973 1102.5154 145.8085 1129.6139 10.8177 1140.4355 236.8848 1207.2838 33.7623 1271.2584 33.3766 1290.7543 112.7480 1344.1010 10.8820 1356.1715 82.2595 1414.9802 0.2484 1434.2909 26.1182 1443.1642 7.6514 1453.2251 5.6703 1454.8408 0.9361 1497.6626 160.0874 1499.8936 8.1607 1508.2033 4.8229 1514.1384 16.4358 1516.2339 7.8368 1518.6837 15.4198 1536.6019 7.7506 1538.3157 14.9933 1561.2990 20.4840 1635.7649 5.9404 1779.0344 305.0808 3053.2251 61.8335 3053.8842 4.6940 3057.0272 20.9484 3086.2389 35.2925 3116.1518 13.9453 3120.4262 31.7288 3120.7855 10.7394 3121.7506 30.9072 3122.6610 12.8599 3135.4043 13.0531 3153.9085 27.2369 3275.8445 2.9705 3651.1827 54.4793 > 1.49501 GHz 0.67227 GHz 0.48720 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$