NIST 08091211023D 1 1.00000 -468.31381 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 30 0 0 0 0 0 0 0 0999 V2000 51.7466 29.9957 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4465 29.1586 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8095 27.6831 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5663 29.4531 1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7451 29.5280 -0.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 51.5552 31.5191 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6788 26.8726 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8827 32.2684 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7654 33.8038 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2555 34.4245 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1124 34.4259 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2987 29.7106 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 52.3647 29.6864 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 51.2055 27.2943 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 48.6710 28.8186 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 49.2444 30.4981 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 50.1021 29.2506 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 48.9246 29.0089 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 51.0906 31.8245 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 50.8579 31.7978 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 50.9554 25.8233 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 50.3061 27.2401 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 53.3570 31.9091 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 53.5745 32.0054 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 52.0381 34.0415 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 52.1965 35.5165 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 51.2582 34.0603 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 52.9333 34.1904 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 54.0352 35.5155 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 54.4695 34.0278 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 54.8810 34.2144 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 1 12 1 0 1 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 29 1 0 11 30 1 0 11 31 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. > 2012-08-09 > 18479-49-7 > B3LYP/6-31G* > 1.3498 debye > -468.313813153 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.1441 0.1622 50.7625 0.4517 75.1617 0.6398 108.3002 0.2463 123.9046 0.7549 134.4263 0.2869 212.7900 0.3059 229.2453 0.2731 232.0635 0.9142 255.5659 0.0945 260.5050 0.0515 295.2476 4.0765 327.6177 22.1328 344.7607 7.5345 361.8039 62.9508 390.2336 4.8589 410.1745 10.6661 437.6969 3.8286 461.6765 2.0377 492.9152 2.3292 604.2075 9.3187 704.7397 14.0467 750.5950 2.0605 755.6900 1.8874 826.1810 5.5930 846.0822 0.4646 915.8671 0.2581 935.6119 1.8915 949.6858 30.0407 950.9463 7.3650 971.7121 3.3126 975.9959 2.6824 993.9227 14.5018 1034.7832 6.8015 1042.4190 2.9067 1045.2533 8.2444 1060.3764 0.3389 1090.9088 16.0243 1126.8804 45.1678 1148.9505 0.4472 1189.7499 7.8902 1204.5991 8.0690 1230.1366 16.1667 1262.4979 12.9742 1291.0392 2.0616 1321.0133 0.8585 1337.2814 1.2540 1350.9220 4.5922 1362.1686 3.0101 1374.6241 44.1497 1388.5738 4.4686 1406.8347 8.5204 1421.2227 2.0249 1428.8539 2.5077 1432.9580 9.3569 1447.0768 4.0324 1456.8949 4.1666 1504.6188 1.1552 1509.9479 0.4117 1520.2911 0.9731 1523.5530 1.9393 1525.8322 1.2524 1529.1829 4.4391 1534.3497 3.1296 1536.6124 1.1661 1542.0837 10.5557 1723.3446 4.1356 3002.4905 3.1423 3010.4957 31.9977 3033.5578 28.7231 3037.6042 10.8472 3039.6884 38.7425 3042.9801 14.9400 3046.8339 9.2050 3051.7687 47.9196 3075.7038 4.2797 3095.5717 3.0297 3099.2626 19.1633 3102.3564 89.7069 3106.9068 37.4678 3107.2676 64.9142 3115.9790 44.8204 3141.2350 22.2380 3147.1318 22.5992 3169.8216 7.8454 3247.7516 12.8078 3725.7763 6.8446 > 2.41602 GHz 0.39276 GHz 0.37000 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$