NIST 07291423503D 1 1.00000 -597.51164 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 5.5351 1.8550 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1628 1.6109 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 0.3105 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 -0.7410 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9415 -0.5090 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 0.7994 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8358 -1.6746 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 -2.5186 1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0752 -1.7378 -0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4195 -1.3054 -1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1862 -2.4002 -2.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5143 -1.9787 -4.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0083 -1.6811 -4.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0397 -3.0543 -5.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 2.8681 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 2.4326 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 0.1188 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -1.7515 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4874 0.9952 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5707 -2.5663 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8208 -0.4261 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4684 -0.9872 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7795 -3.2899 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1326 -2.7053 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9522 -1.0562 -4.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2095 -1.4022 -5.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3616 -0.8592 -3.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6176 -2.5654 -4.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2280 -2.7495 -6.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9657 -3.2478 -5.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5674 -4.0021 -5.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 15 1 0 2 16 1 0 3 17 1 0 4 18 1 0 6 19 1 0 9 20 1 0 10 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 12 25 1 0 13 26 1 0 13 27 1 0 13 28 1 0 14 29 1 0 14 30 1 0 14 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. > 2014-07-29 > R323087 > B3LYP/6-31G* > 3.7527 debye > -597.511642664 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.6748 0.0250 34.0467 0.0595 52.6953 0.7675 72.7717 2.2733 99.4704 0.1273 127.8041 2.7108 189.5364 1.1336 195.2012 0.0693 228.7590 0.0438 244.2038 0.4226 263.5799 0.5651 322.5940 0.9621 374.9916 4.9328 390.8496 0.3266 419.6111 0.0905 427.4746 1.3231 451.3275 3.8278 463.7601 0.1997 556.9687 12.7965 614.3081 46.1387 633.1520 2.7492 680.9537 12.6024 714.6953 17.0419 743.0419 16.2454 764.4380 73.7788 789.4272 38.6701 812.2492 8.8610 839.7210 1.8592 868.6925 0.9646 939.0778 1.9004 945.9490 3.2270 952.1203 4.5268 974.8258 0.1698 978.4618 0.9575 993.2101 5.7920 1001.1882 0.3791 1018.9466 0.9374 1043.5163 3.1316 1052.0138 10.5658 1074.1163 5.6611 1111.8282 5.6320 1151.3055 5.5839 1172.1936 25.6892 1187.4231 33.4124 1193.9043 0.0565 1206.0149 0.9577 1211.3272 3.3035 1260.3484 16.6696 1316.3490 6.2637 1337.5123 69.5986 1350.1914 31.4860 1364.9983 6.1434 1376.6948 54.8716 1386.1158 75.8274 1394.4606 78.9725 1428.7585 23.3337 1434.7716 13.4658 1451.0331 5.0079 1491.1860 6.4725 1496.5465 32.5679 1509.1436 4.2285 1520.0932 0.7081 1526.0748 2.4797 1530.7453 4.2702 1536.3610 5.5907 1541.0297 10.6719 1542.4120 3.9889 1638.3419 4.8166 1661.8239 5.6914 1761.4494 317.1396 3005.2300 6.9067 3020.4094 28.6669 3037.5842 25.6012 3042.9658 27.6678 3058.8042 5.5689 3072.7089 56.8868 3100.7224 5.8078 3106.8582 62.2601 3112.4512 37.6555 3115.6487 47.9687 3143.4652 19.8092 3183.8236 0.1393 3193.4190 8.2175 3202.8350 26.0885 3210.9939 17.9997 3221.4978 6.2811 3548.7064 13.2198 > 1.02989 GHz 0.33562 GHz 0.30278 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$