NIST 07011514233D 1 1.00000 -538.76100 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 6.4465 2.0099 2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 1.6030 2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7518 3.3655 1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 1.0023 2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 2.5157 1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3656 3.8563 1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 2.0124 2.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7014 4.2592 1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1828 3.8485 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 2.3301 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 3.0510 0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 1.6391 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 0.5660 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2355 0.9328 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1437 1.2737 3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1286 0.0045 2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 4.5651 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 5.3045 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2334 4.9217 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6849 3.6714 2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7780 3.3335 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 0.5547 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 1.9521 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 1.8902 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 1 1 0 0 0 0 3 9 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 8 3 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 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. > 2015-07-01 > 22618-23-1 > B3LYP/6-31G* > 1.8839 debye > -538.760997324 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.4500 1.6290 58.5590 2.1760 81.6345 0.6641 106.3767 1.7681 133.6984 0.0248 161.3918 0.2931 178.9465 2.3231 224.0085 0.6435 284.7691 1.5134 309.8179 0.7978 319.1942 1.5304 353.2864 2.7122 456.2709 2.1277 463.9115 0.4112 502.3899 5.8535 559.9470 2.4652 571.5074 5.3336 596.9308 2.7094 653.2091 5.8854 713.3184 1.0722 759.5486 0.7753 767.5088 5.8739 825.6839 16.0869 880.2702 2.5073 903.5324 21.3443 945.0954 0.3734 980.3935 6.6556 1023.4806 2.8887 1028.0541 12.9861 1045.7940 98.8905 1059.7211 6.2983 1073.6999 7.1041 1084.5990 0.0043 1146.6611 8.3242 1193.9074 21.6377 1221.5701 97.0908 1250.9480 595.3147 1277.0474 61.0057 1315.6667 7.4250 1349.9765 7.6764 1422.9689 56.7720 1439.0330 0.1524 1451.1607 0.3278 1459.6718 4.4707 1500.0826 12.6565 1504.3234 8.4034 1506.6940 0.0041 1521.7639 12.0206 1522.3660 11.1871 1524.7039 7.8606 1547.5542 66.3925 1634.8735 16.2886 1672.4601 18.2717 1848.8706 212.1954 3036.0398 25.9765 3038.7215 38.9182 3072.3210 2.0499 3082.1068 30.7959 3086.0959 11.2120 3125.6100 28.7599 3128.0054 9.8522 3134.4820 5.5364 3184.4572 8.3867 3185.1959 20.3138 3201.8435 6.6577 3250.0975 2.5767 > 2.31953 GHz 0.49191 GHz 0.42413 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$