NIST 07021513153D 1 1.00000 -813.87421 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 46 0 0 0 0 0 0 0 0999 V2000 0.2939 3.1703 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 2.7648 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 1.4486 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 1.7050 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 2.0122 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 1.9644 2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 0.7944 1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 2.1991 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 2.8761 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 0.4170 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 3.1280 -2.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 4.2495 -3.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 5.4536 -3.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 6.4859 -4.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 5.9495 -2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 5.9829 -5.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 6.7238 -6.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 6.2398 -6.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2052 8.1187 -6.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 3.2869 2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 4.1095 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 3.5382 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 2.5603 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 0.8687 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 1.8731 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 -0.1584 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 0.6541 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 2.3785 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 2.1639 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 2.6928 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 3.8102 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.4568 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 0.2275 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 0.4870 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 3.3361 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 2.2220 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 4.0489 -3.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 7.3989 -3.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 6.7667 -4.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9066 6.8889 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 5.2321 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 6.1621 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 8.7478 -5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 8.0909 -6.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 8.5638 -7.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 3 7 1 0 5 8 2 0 4 9 1 0 4 10 1 0 9 11 1 0 11 12 1 0 13 14 1 0 13 15 1 0 13 12 2 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 1 20 1 0 1 21 1 0 2 22 1 0 2 23 1 0 3 24 1 0 6 25 1 0 7 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 35 1 0 11 36 1 0 12 37 1 0 14 38 1 0 14 39 1 0 15 40 1 0 15 41 1 0 15 42 1 0 19 43 1 0 19 44 1 0 19 45 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. > 2015-07-02 > R129989 > B3LYP/6-31G* > 3.7260 debye > -813.874205918 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.8619 2.0173 21.8110 3.6796 30.3051 1.2374 40.9064 0.8663 74.5568 0.5078 85.1863 0.3310 102.1557 0.6470 125.0111 0.0573 138.7663 0.5966 151.4347 1.6940 166.9401 0.4574 178.1939 1.7191 208.2204 0.1693 222.8326 0.5373 259.1162 0.1878 274.1203 0.2778 286.4269 0.2232 289.3946 0.6970 334.7935 0.0516 349.7742 2.1446 375.7884 0.5016 377.4447 2.2069 418.1461 0.0640 435.8126 2.3816 455.9856 0.1797 481.0972 1.0961 489.3437 0.4777 544.3220 0.5562 572.9860 5.9534 582.8719 4.3170 616.8612 21.7810 673.3802 1.1013 693.7063 2.6436 725.7312 0.4558 760.3166 1.4345 763.3035 2.6174 786.3742 1.0319 828.9419 4.1040 834.6606 0.5844 850.6939 3.4060 852.4153 0.4260 889.7126 3.2521 891.0149 3.1493 906.5848 7.3757 915.6814 38.1547 926.8629 0.7425 944.4134 0.1721 955.3481 3.2571 970.8430 0.3274 985.7631 1.5769 989.4787 1.6311 1006.8084 6.2652 1025.9422 46.9520 1028.4556 13.5107 1032.0759 4.0751 1047.4378 2.7040 1069.2292 2.1471 1069.8231 5.5514 1093.6079 14.4374 1100.4207 1.2548 1115.5878 60.1424 1130.2304 1.8404 1140.5845 15.0696 1148.4613 2.9579 1171.7070 1.1438 1181.3712 1.9165 1207.5351 0.3957 1222.9164 9.4630 1232.4841 7.5839 1255.1854 46.5323 1268.9649 53.8077 1273.1724 388.5173 1282.4061 30.9975 1288.2376 0.8739 1299.9811 0.2878 1310.4018 0.4728 1321.8598 0.9311 1333.1741 2.0589 1346.6976 0.4811 1357.0566 2.4356 1370.7866 1.7652 1382.9015 13.4653 1403.7366 0.5875 1421.3458 56.8841 1436.5637 3.9315 1439.6121 24.4839 1451.4642 4.6063 1477.9405 4.4681 1498.3408 13.5945 1505.7065 0.5843 1515.2004 15.0506 1516.0998 0.6685 1516.8933 3.8947 1521.1995 0.5992 1523.9435 2.7980 1528.6312 2.7248 1533.9000 2.0750 1534.8783 11.9008 1537.2975 1.9501 1554.3168 6.2357 1735.1909 13.2993 1760.8014 0.1174 1855.0790 317.9751 3000.8390 40.5123 3020.4983 20.8542 3027.6930 51.8577 3031.2883 30.5278 3042.8038 7.3422 3047.7439 33.2808 3058.4468 20.2112 3064.7551 4.2997 3066.1000 25.8172 3066.3343 31.0597 3069.9959 45.0285 3092.7407 16.4690 3094.6667 54.7320 3102.5734 21.5490 3108.9862 51.4626 3112.5796 12.8382 3118.2402 29.9430 3120.6204 41.4981 3124.1405 9.3943 3132.4512 41.3355 3133.0443 31.6807 3156.9026 14.2908 3158.2881 20.5845 3183.9823 11.2322 3184.1037 1.5125 3232.9952 21.6693 > 0.75670 GHz 0.13789 GHz 0.13200 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$