NIST 07071500033D 1 1.00000 -427.58482 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 6.6644 4.2803 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 2.8718 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 1.7766 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5577 5.3920 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.1362 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 1.4025 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1815 6.7620 -1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7165 0.1536 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 0.4212 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7773 7.7754 -1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 -0.2069 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6201 4.4673 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 4.3170 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1253 2.6948 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0446 2.8388 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6033 5.1792 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5106 5.3688 -2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4661 1.4082 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 1.8838 -2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2411 6.9074 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -0.3334 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 0.1437 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 8.7420 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6999 7.6782 -3.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 -0.9741 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 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 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 6 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 9 2 0 0 0 0 11 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. > 2015-07-07 > 1075-74-7 > B3LYP/6-31G* > 0.1771 debye > -427.584816868 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.8103 0.0065 51.9296 0.0123 76.9028 0.0547 94.5118 0.0633 126.0161 0.0428 204.6941 0.6174 262.7929 0.1651 345.0856 0.0668 355.5352 0.2992 417.5134 0.0011 433.9159 1.3893 516.7061 6.4157 591.7937 3.9132 636.7468 0.0150 654.5786 8.5282 716.2405 24.1730 751.4621 1.5130 769.9910 24.2669 825.6608 0.9596 855.4705 0.8474 862.1046 0.3040 921.0598 1.5774 938.1792 36.9090 948.0990 0.3850 964.3494 0.0149 992.6483 0.1156 1014.4817 1.3469 1018.4160 0.3313 1035.6861 5.1942 1043.6522 2.1561 1054.4689 8.7237 1059.5021 2.7166 1095.1170 3.7951 1140.1353 2.8308 1192.0618 0.0544 1213.6872 0.1190 1220.7564 1.4337 1233.4654 1.2974 1273.4296 2.0494 1303.2383 0.7625 1331.8040 0.8543 1342.0173 0.5633 1361.5024 0.0739 1366.4485 1.2187 1372.1458 0.2424 1402.5249 0.1032 1475.4488 0.6989 1501.5166 4.6258 1509.2339 1.3614 1515.5713 0.1588 1534.8798 3.2056 1547.1531 11.5770 1643.8558 0.9910 1665.6465 6.7993 1732.8747 10.2473 3009.3605 23.3184 3030.7122 7.6490 3040.7310 50.6536 3057.6526 16.4356 3065.2720 0.7842 3090.4258 51.9367 3136.1848 28.1900 3155.3610 7.7166 3171.0827 11.4466 3172.4675 6.7462 3185.6770 7.4310 3194.8884 44.1642 3207.3510 23.9536 3233.7001 22.9045 > 3.23152 GHz 0.40483 GHz 0.38825 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$