NIST 08031215113D 1 1.00000 -1130.52630 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 47 49 0 0 0 0 0 0 0 0999 V2000 78.0493 72.2939 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 79.2705 71.6123 1.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 76.9371 71.6696 2.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 77.6328 72.2908 0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 77.8490 73.5116 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 79.2460 73.9916 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 76.9475 74.5104 0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 80.3499 72.9770 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 79.7582 75.2143 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 80.2225 71.6434 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 81.2789 73.7267 0.7869 N 0 0 0 0 0 0 0 0 0 0 0 0 81.6570 71.5009 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 82.3954 72.8552 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 81.2303 75.1127 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 75.4578 73.7829 2.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 74.8243 74.5614 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 75.5586 72.2659 2.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 75.8606 74.3670 3.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 75.6291 74.2217 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 73.5003 74.0777 1.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 74.7827 76.0856 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 75.1339 73.7017 -1.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 77.2104 70.6763 3.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 76.2713 69.9549 4.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 78.1804 73.3403 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 77.5913 73.3184 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 80.7763 72.7175 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 79.2206 76.1533 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 79.9876 70.8280 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 82.1966 70.6599 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 81.5564 71.3100 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 82.9724 73.1972 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 83.0943 72.7534 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 81.5062 75.8046 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 81.8834 75.3413 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 75.2433 72.0114 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 74.8281 71.7847 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 76.2878 73.7774 4.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 75.7868 75.4354 3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 73.4589 73.7603 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 75.7826 76.5096 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 74.3097 76.5423 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 74.1728 76.3257 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 78.2422 70.3354 3.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 75.2516 70.3486 4.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 76.2204 68.8887 3.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 76.6379 70.0035 5.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 1 0 1 4 2 0 10 2 1 0 3 17 1 0 3 23 2 0 5 6 1 0 7 5 1 0 8 6 1 0 6 9 2 0 19 7 1 0 10 8 1 0 8 11 1 0 9 14 1 0 12 10 1 0 11 13 1 0 14 11 1 0 13 12 1 0 15 16 1 0 17 15 1 0 15 18 2 0 16 19 1 0 16 20 1 0 16 21 1 0 19 22 2 0 23 24 1 0 5 25 1 0 5 26 1 0 8 27 1 0 9 28 1 0 10 29 1 0 12 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 14 34 1 0 14 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 20 40 1 0 21 41 1 0 21 42 1 0 21 43 1 0 23 44 1 0 24 45 1 0 24 46 1 0 24 47 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 > 480-81-9 > B3LYP/6-31G* > 3.6169 debye > -1130.52629653 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.4338 0.7164 46.6409 0.4849 62.6149 0.5562 78.0352 0.5417 106.1813 1.3422 120.7847 0.6733 125.8768 0.4639 139.8258 0.3992 143.5171 1.7067 158.6651 2.5597 187.0248 1.0099 192.8324 0.4721 194.0789 4.3986 214.2677 1.6822 240.9716 4.2124 278.0527 2.3856 288.9743 0.7209 290.3466 0.5597 305.7145 1.5459 321.7225 5.6193 343.0739 7.4856 351.9088 15.4519 371.9245 11.1451 388.7405 10.3964 399.9772 14.7775 412.0204 34.5017 423.9119 16.5940 441.9492 1.8925 474.8365 1.5419 490.5626 1.8640 508.7280 1.0326 524.4346 4.3286 565.2305 1.7163 591.6059 0.3509 610.5541 9.9780 626.7097 6.1212 650.4605 5.4534 676.7767 3.6342 713.5973 0.2877 736.3196 5.6144 742.5318 7.1688 767.4131 3.1626 773.5154 15.4417 809.1099 20.2163 816.7677 10.4880 837.1990 39.8976 851.7277 5.2855 871.1570 27.2939 894.7788 16.4494 900.5694 15.8318 915.2706 16.0702 922.1659 180.1217 938.9616 29.2173 942.8118 26.1352 952.0559 3.2946 953.7974 9.4593 956.5474 31.2789 972.8696 28.1437 975.4075 17.2601 996.2099 63.4349 1022.0391 16.7705 1032.1739 49.8575 1039.2474 24.7528 1044.7061 75.6457 1071.9709 46.0780 1078.8954 1.2213 1111.9615 8.4672 1117.2514 21.3455 1122.6074 41.1730 1138.4248 19.2400 1146.1243 178.6806 1175.1983 301.8179 1181.6013 9.5946 1195.1543 25.4803 1207.1002 11.1527 1212.7164 144.7802 1232.9046 90.7690 1248.5959 5.7032 1255.1857 154.4681 1265.1455 15.5229 1274.4359 18.5195 1279.9468 1.0557 1291.8008 22.4394 1299.1981 10.9632 1332.4401 7.2793 1343.0792 30.1636 1346.9070 8.5354 1356.9732 0.6021 1372.7013 20.6201 1382.1367 15.7079 1388.3370 15.2082 1395.6456 4.3118 1404.8133 20.4138 1407.1020 22.3834 1422.0064 13.2087 1424.4596 3.4148 1425.4445 50.4388 1444.5234 1.4510 1448.5152 23.6847 1468.1414 8.4602 1509.1571 3.5169 1510.1267 4.9218 1513.1675 8.1031 1521.9010 2.5239 1525.7704 13.0023 1528.4851 2.3555 1532.7877 6.6555 1552.4831 2.2551 1715.8099 4.0988 1727.0270 8.6911 1751.1235 2.8871 1810.2662 224.4726 2801.8700 84.4451 2896.3343 82.8485 2920.2774 152.7750 3035.3769 37.1641 3059.5090 13.5343 3060.0828 46.9676 3067.7632 31.6325 3068.6888 11.7627 3077.4577 17.4504 3079.0986 11.6477 3085.0236 35.6905 3092.8516 45.2624 3114.1878 11.0799 3119.8287 12.6897 3135.7780 23.7527 3140.7654 15.2828 3143.3577 18.6292 3153.7630 14.0641 3171.1465 5.6551 3192.6635 5.9943 3236.6605 6.1426 3251.3234 9.3334 3643.8692 70.6031 > 0.37878 GHz 0.20394 GHz 0.15661 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$