NIST 07091508243D 1 1.00000 -503.04147 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 26 0 0 0 0 0 0 0 0999 V2000 0.3662 20.8461 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 20.5960 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 19.8946 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 19.7490 -1.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 19.4978 1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 19.0801 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6552 20.0532 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6466 20.6208 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5284 19.6577 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1528 20.3309 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0284 19.3726 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 21.3565 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 20.5387 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1085 20.8881 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4448 18.2771 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 18.6469 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6869 20.8809 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 20.4821 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6150 20.1104 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7438 21.4455 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4480 21.0615 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4793 18.8258 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7730 19.2068 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2017 21.1649 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9062 20.7800 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9812 18.5391 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2744 18.9252 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 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. > 2015-07-09 > 2499-95-8 > B3LYP/6-31G* > 1.4063 debye > -503.041466640 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.6009 0.2144 41.8290 0.2825 51.4962 2.5447 82.6952 0.9718 98.7749 0.6143 130.4468 0.1050 146.2022 0.1877 150.9828 0.0722 227.3680 2.0866 250.3924 0.1204 256.4671 0.6290 280.2276 2.5243 356.5202 17.6009 433.2350 0.6086 436.2425 2.5638 527.2432 0.6484 567.4202 1.5619 668.6132 5.3867 740.8698 4.4402 759.2340 0.5073 807.1910 2.6041 818.3954 24.6835 868.6520 3.8611 905.7044 2.1586 920.3072 4.1136 994.8502 16.8719 999.1046 12.2548 1022.6092 0.9568 1031.5828 24.1307 1035.3602 22.5430 1051.6822 3.9380 1065.3953 8.7305 1075.9319 0.2144 1090.0239 4.1554 1148.3958 13.1952 1210.2777 88.3580 1224.8126 384.2513 1255.5076 33.2463 1271.8608 5.3464 1310.2631 5.5853 1336.1717 22.8637 1342.8923 24.9180 1343.5000 29.3108 1349.5969 10.8311 1356.5984 9.1970 1400.6680 1.0177 1425.8788 0.5596 1438.0736 15.4576 1443.5855 1.4611 1458.6031 65.4719 1513.5883 5.9297 1516.6527 0.3405 1517.8051 3.4650 1525.8174 1.3770 1530.6546 5.9208 1536.1131 0.6641 1543.4229 4.6651 1713.0909 33.0180 1803.5055 146.7432 3014.1285 1.4816 3017.9178 8.9884 3028.4441 63.5173 3036.7963 0.6501 3042.1490 35.0612 3046.7888 18.1536 3051.4044 13.0218 3069.5837 51.5836 3083.8262 35.3042 3095.6044 28.5958 3106.7397 68.3122 3111.8693 44.3056 3140.1334 26.5847 3176.5256 5.6065 3211.2335 5.0211 3266.2872 4.5313 > 3.59908 GHz 0.29488 GHz 0.28708 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$