NIST 07171522393D 1 1.00000 -584.77769 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 39 0 0 0 0 0 0 0 0999 V2000 4.2388 0.6645 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 -0.5633 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 -0.5795 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 0.2523 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 1.7403 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 2.0443 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 2.5749 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 3.9061 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 3.7368 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6462 2.3378 1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4387 0.5344 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 1.2479 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 1.3285 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 1.4919 -2.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7686 5.0309 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9847 -1.4526 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 -0.6375 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -1.6147 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 -0.2435 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -0.2809 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 2.0578 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 2.7513 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 2.7296 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 3.8254 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 4.5253 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 2.3120 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 1.5887 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8347 -0.4374 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0727 1.3930 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 0.5833 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 2.3184 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 1.1489 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 1.4230 -2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 0.7603 -2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 2.4903 -2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 5.9497 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 5.0779 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 2 0 0 0 0 2 1 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 2 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 1 0 0 0 5 12 1 0 0 0 0 5 21 1 1 0 0 0 6 10 1 0 0 0 0 6 22 1 6 0 0 0 7 5 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 6 0 0 0 8 15 2 0 0 0 0 9 8 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 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. > 2015-07-17 > R406390 > B3LYP/6-31G* > 0.5947 debye > -584.777694961 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 47.6684 0.0251 52.9899 0.0971 121.7336 0.0399 132.8876 0.0179 140.8546 0.0640 182.5924 0.0177 188.5867 0.0769 214.9988 0.0272 233.0867 0.1096 248.4588 0.1933 280.1608 0.0559 284.7326 0.2089 336.0829 0.2843 353.6626 0.0502 388.7826 1.2417 400.4900 0.6606 451.2297 0.9564 471.3698 0.8711 517.2955 2.3797 540.2040 1.2169 544.1877 1.9334 601.1427 1.3250 641.1623 7.3650 682.3898 3.7188 710.0064 1.1889 733.8559 0.8709 743.9921 1.0809 775.8756 1.6062 800.6673 1.6272 842.3378 0.0420 868.7654 1.0957 881.1457 0.3334 900.0136 11.2412 911.9756 25.8430 926.7127 35.2045 950.1990 2.1763 958.2707 0.6882 974.7976 1.8199 977.2837 1.2059 997.9123 0.8469 999.2060 6.9326 1015.7102 1.1946 1031.3500 0.8335 1038.7330 1.3916 1042.4371 0.9883 1067.8803 0.5099 1070.0424 0.1342 1116.3866 1.0415 1135.6526 0.9475 1160.2320 0.1466 1170.1587 5.1850 1187.8757 0.2272 1209.3547 1.0727 1219.6374 7.2614 1239.5025 1.0842 1263.8536 1.3772 1274.4083 1.3335 1283.0228 1.9308 1309.2828 3.3840 1316.2087 0.7276 1325.6173 1.2865 1334.8308 3.8165 1352.1350 1.9576 1355.1767 3.2664 1369.3379 1.7032 1380.6408 5.7458 1390.9329 0.5030 1428.5963 0.2408 1439.1775 4.2691 1452.6696 0.7609 1469.5315 2.7555 1474.5819 2.1170 1489.7278 4.2579 1504.4493 1.2427 1514.9144 0.1936 1518.2243 0.8988 1526.3608 6.6747 1526.8693 7.8354 1535.4913 4.1808 1536.2546 7.0706 1541.7862 1.0301 1713.4099 16.4940 1743.3485 12.8381 3015.3418 22.7985 3030.0947 35.2713 3030.3811 20.7189 3038.9999 28.5785 3042.1461 46.9667 3049.9117 28.3633 3064.0994 26.3544 3079.3397 42.0621 3080.8970 20.2269 3086.8964 2.4053 3087.6205 2.3186 3090.0233 25.5657 3091.6875 56.2907 3106.0145 20.6448 3112.9934 49.1806 3113.9865 25.7669 3133.2762 15.6334 3135.8679 49.1540 3150.1801 15.2056 3153.1188 12.8521 3224.3796 18.3594 3227.7600 21.5437 > 0.70697 GHz 0.60582 GHz 0.39933 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$