NIST 08031214533D 1 1.00000 -353.79552 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 -0.6425 19.2392 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 19.9356 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 21.0928 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 20.6071 1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 21.7777 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 23.0461 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 24.0909 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 23.5195 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 24.5404 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 18.4844 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 18.7305 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 19.9575 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 20.3375 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 19.1946 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 21.8048 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 21.4442 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0151 20.1351 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 19.8735 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 21.1237 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 23.7004 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 24.9336 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 24.5111 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 22.6544 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 23.9729 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4589 24.8297 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 25.4549 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 24.1172 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 7 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 9 26 1 0 9 27 1 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. > 2012-08-03 > 59643-68-4 > B3LYP/6-31G* > 0.2375 debye > -353.795520640 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.8099 0.0327 45.3342 0.0153 75.9780 0.1451 81.7974 0.1662 145.1593 0.1410 177.4128 0.0325 213.6152 0.0297 222.5190 0.1747 248.3519 0.1149 276.2900 0.1079 282.9188 0.0436 324.1466 0.3993 409.4696 0.5469 456.8287 0.8991 478.7548 0.2173 515.4394 3.1042 563.2283 3.2539 776.6440 1.6212 792.4385 1.1988 801.0728 0.4955 847.9392 1.0514 899.9281 8.4780 923.5311 4.4281 969.0229 1.7095 988.5742 2.8513 1007.0203 13.0812 1019.2998 2.1576 1049.5283 0.2635 1058.9006 0.7670 1106.8828 11.4529 1127.3007 7.6542 1138.7878 0.4874 1156.3184 2.9399 1193.2198 2.6024 1241.0159 3.8259 1297.5963 0.5850 1306.4582 1.8547 1325.3581 1.2367 1362.7710 3.7587 1373.6724 8.5205 1392.9668 0.3575 1420.6618 0.6309 1432.4841 2.0795 1436.2195 2.4542 1440.8061 1.0181 1448.9673 6.5521 1507.1633 1.5210 1513.4514 0.1283 1518.1947 6.0156 1521.5951 4.8520 1525.0520 6.0203 1528.5472 2.1008 1532.5056 5.6613 1535.0616 7.3719 1538.2986 2.7533 1540.6951 1.7425 1744.1053 1.6538 3015.0579 34.6095 3024.8431 21.2999 3033.9199 32.7574 3040.5860 11.4499 3044.6839 37.7811 3047.3624 21.8293 3049.0530 31.0001 3066.4881 22.4991 3071.6545 14.0452 3077.6383 25.6699 3105.8626 23.9773 3106.1830 23.0526 3112.1121 46.3506 3114.9138 45.2295 3115.5069 60.0240 3120.7360 57.7973 3122.6636 35.7925 3144.0363 29.2592 > 3.13308 GHz 0.66886 GHz 0.64145 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$