NIST 07021513063D 1 1.00000 -656.70000 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 33 0 0 0 0 0 0 0 0999 V2000 6.3011 4.2455 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0881 2.9292 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1598 1.7345 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1829 5.3906 -0.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 1.1507 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 1.2138 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6587 5.7958 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 0.0741 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 0.1383 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6067 6.9693 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3733 5.2618 -2.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3699 -0.4350 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 7.7652 -2.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5755 8.5035 -3.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0175 8.7391 -2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 4.3006 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 4.3489 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 2.9301 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7016 2.8908 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2467 1.5392 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 1.6540 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 -0.3690 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 -0.2548 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2306 7.6155 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5552 6.5534 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 -1.2752 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1094 7.0421 -3.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 9.0482 -3.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7506 7.8049 -3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2584 9.2347 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2124 9.2937 -3.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9397 8.2134 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8038 9.4740 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 4 7 1 0 7 10 1 0 7 11 2 0 10 13 1 0 13 14 1 0 13 15 1 0 3 5 1 0 5 8 2 0 8 12 1 0 12 9 2 0 9 6 1 0 3 6 2 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 5 20 1 0 6 21 1 0 8 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 12 26 1 0 13 27 1 0 14 28 1 0 14 29 1 0 14 30 1 0 15 31 1 0 15 32 1 0 15 33 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. > 2015-07-02 > 140-26-1 > B3LYP/6-31G* > 1.3826 debye > -656.700003013 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.1343 0.0022 25.0478 0.2098 30.5555 0.6465 42.5236 0.1532 77.9050 0.5520 94.7939 1.0589 107.5396 0.3723 163.5833 2.8167 233.0354 0.0431 243.7486 0.2500 261.2074 0.1287 299.5459 9.2171 309.0603 4.8113 343.8691 2.5534 353.1510 1.7352 381.6395 10.8851 417.4292 0.0452 421.1830 0.5614 475.9897 2.4340 512.8321 10.1993 593.3139 6.8843 612.1459 0.7680 636.3451 0.0643 708.8886 8.9763 717.1139 20.7986 767.9441 23.8309 795.4961 1.6559 832.5081 4.3701 843.4185 0.2168 863.1647 0.0391 902.0633 2.9808 907.1590 6.6259 925.9107 1.6508 942.6890 3.0767 968.2028 0.0671 973.1458 3.5352 980.5025 0.3687 995.9435 0.0549 1018.2581 3.2962 1029.1575 56.5595 1054.7646 11.1828 1058.9404 4.1181 1061.2054 2.1558 1127.0847 4.7776 1138.8661 3.3701 1149.6436 133.8261 1192.8286 0.1335 1200.1736 206.2651 1214.1693 1.4617 1219.8013 161.3910 1232.0944 18.3501 1257.0979 29.1559 1270.2331 21.7418 1329.4194 6.8478 1338.4031 37.5822 1344.5437 41.0307 1361.7482 0.0969 1372.1834 0.1912 1384.3684 7.9854 1409.3696 52.8070 1428.2029 5.5143 1435.3453 15.2331 1447.6922 3.3598 1487.2086 10.0190 1501.9996 5.2452 1512.7170 9.5203 1520.3235 1.8054 1524.6144 4.0534 1529.8314 4.5379 1535.5322 2.0467 1544.4689 10.4297 1547.0825 11.1729 1644.1434 1.1779 1665.8373 4.2506 1812.8329 152.2119 3034.5174 15.1999 3036.6806 32.0447 3041.6593 16.8297 3054.6478 6.3185 3062.0838 15.4047 3085.1506 6.0759 3095.4604 28.3376 3099.1307 15.6250 3106.2873 53.3906 3108.3211 8.5494 3112.4529 52.2841 3131.3616 26.7794 3153.7663 13.0549 3173.0270 9.5563 3177.7262 3.4804 3188.2138 8.3016 3197.1907 38.8311 3208.9592 22.6632 > 2.17417 GHz 0.18767 GHz 0.18021 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$