NIST 07061522593D 1 1.00000 -613.76855 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 25 0 0 0 0 0 0 0 0999 V2000 5.5607 1.8784 -2.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 1.5889 -2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6439 1.4050 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 2.2176 -4.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5149 0.9330 -2.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 0.8761 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7908 1.5083 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 0.4422 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 0.7663 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7815 1.0705 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6404 0.5504 1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -0.0870 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 0.2468 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -0.1841 0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0108 3.2958 -4.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 2.0257 -5.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 1.8006 -4.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6951 1.9114 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 1.1006 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6937 1.1515 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6383 0.2156 2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.4162 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 0.1666 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -0.5914 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 9 2 0 0 0 0 7 3 2 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 6 1 0 0 0 0 9 19 1 0 0 0 0 10 7 1 0 0 0 0 10 20 1 0 0 0 0 11 10 2 0 0 0 0 11 21 1 0 0 0 0 12 8 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 9 1 0 0 0 0 13 23 1 0 0 0 0 14 12 1 0 0 0 0 14 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. > 2015-07-06 > 830-81-9 > B3LYP/6-31G* > 1.7241 debye > -613.768554926 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.3206 1.8387 60.1396 2.1399 92.6890 0.1287 105.5189 1.2014 169.4998 1.8623 180.0364 2.3210 260.6887 4.2353 287.9104 0.1370 328.1520 1.7350 429.7505 2.7977 449.3271 0.3933 478.5331 0.0733 505.2732 7.1438 530.9955 0.1120 564.6793 11.0022 569.9259 0.5724 594.9918 7.4432 636.1027 1.5062 675.6844 3.0181 748.5438 0.9174 759.4553 7.8651 790.4376 40.2015 803.4139 0.5168 810.7405 39.1522 853.3123 10.4975 881.9406 2.3900 904.3829 2.1734 930.1732 14.8313 958.9041 0.3572 971.8039 1.0402 993.3277 0.0994 1023.5716 32.1327 1049.9238 23.4992 1072.5712 20.8680 1076.8131 39.7494 1111.3211 35.5195 1179.3482 7.3264 1190.4911 26.1029 1203.5617 11.3687 1239.5046 714.4045 1250.4659 1.9578 1262.1520 11.4841 1292.0025 12.0495 1395.2209 1.0577 1416.7755 0.7086 1422.8055 69.4851 1436.3253 27.2020 1491.2699 4.4106 1499.5724 10.9213 1505.0143 8.9756 1510.2038 9.6468 1563.7852 9.5820 1629.9172 13.7169 1658.4717 17.8810 1687.0005 2.1904 1853.4141 222.0993 3072.3485 1.5592 3134.9616 4.9555 3180.3300 0.8495 3184.5261 8.2569 3186.9938 1.8228 3191.8946 16.4080 3206.0150 32.4502 3207.0963 26.3129 3227.4663 11.0715 3250.8006 2.6071 > 1.26690 GHz 0.51129 GHz 0.37797 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$