Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-3-(2,2,2-trifluoroacetyl)-, (1R,4R)- NIST 07111320123D 1 1.00000 -916.26683 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 33 0 0 0 0 0 0 0 0999 V2000 -0.5885 0.6688 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 1.2854 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 0.2890 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 1.2565 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 1.4605 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 -0.2349 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 2.1448 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 2.8265 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 1.2659 1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 -0.9262 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -1.8018 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -0.7858 1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 -2.0643 2.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -2.4138 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 -2.7120 -1.2084 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 -1.5108 -0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -3.5205 0.6410 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -0.2023 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 1.3906 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 2.3194 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 0.7321 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 0.1215 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 3.1900 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 1.8204 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 2.0947 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 3.6238 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 2.8411 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 3.0867 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 2.1559 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 0.4162 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 1.1248 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 -1.6180 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 1 18 1 0 1 19 1 0 4 2 1 0 2 20 1 0 2 21 1 0 3 5 1 0 10 3 1 0 3 22 1 0 4 5 1 0 4 6 1 0 4 7 1 0 5 8 1 0 5 9 1 0 6 10 1 0 6 12 2 0 7 23 1 0 7 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 13 2 0 11 14 1 0 14 15 1 0 14 16 1 0 14 17 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. > 2013-07-11 > 51800-98-7 > Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-3-(2,2,2-trifluoroacetyl)-, (1R,4R)- 3-(Trifluoroacetyl)-D-camphor > B3LYP/6-31G* > 4.4550 debye > -916.266827972 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.5869 0.8299 51.6744 0.1529 84.2085 0.2059 106.9079 0.3696 140.4204 2.3048 175.1987 0.6919 188.8699 0.3466 202.7719 2.4916 209.1464 0.2117 224.1128 0.9919 230.1668 1.0843 243.1895 2.5618 258.9521 1.2190 280.7911 1.0708 307.9506 0.8256 334.1065 5.2858 339.6036 0.6509 400.8246 0.5552 420.3578 2.8378 438.1013 0.9218 479.3937 3.2232 486.2622 0.3679 525.4017 0.6581 542.2673 9.0390 569.6434 3.9831 580.4118 0.3726 627.4869 2.4711 660.8352 11.9197 696.8094 34.1766 739.3460 15.7566 748.8201 0.6063 811.3966 22.3359 848.3718 11.5023 870.8803 12.4014 879.1497 3.6595 902.8581 16.9396 925.0541 18.3707 954.4433 1.8234 967.7434 1.8584 970.2080 4.5639 1005.5580 12.8350 1024.6196 68.6708 1035.6093 8.5202 1054.3122 23.6501 1089.4935 71.3928 1116.8805 18.1871 1141.0657 6.2773 1168.0035 6.2998 1182.5757 6.8135 1201.1132 95.0578 1212.8151 80.1046 1222.6428 58.5675 1237.1485 68.4381 1242.0300 104.9354 1254.1613 10.8339 1271.2159 68.9522 1290.6991 88.2463 1308.0377 9.7749 1330.5512 6.0534 1344.6602 4.0615 1358.5396 2.0335 1367.3136 23.1666 1436.2957 4.8735 1440.9120 5.0214 1457.4435 5.4365 1514.0795 3.2021 1517.5332 4.1550 1521.5657 2.8833 1528.5582 3.4880 1533.0695 5.4084 1543.3888 1.3843 1549.5587 5.0964 1566.3565 9.1361 1819.0527 229.3490 1852.4659 116.4328 3048.6185 10.1075 3053.9650 16.0599 3055.9622 13.1802 3058.7412 23.5252 3070.0688 25.3739 3097.6327 13.0583 3106.5576 9.4585 3107.3131 3.0970 3112.5542 27.4545 3114.7045 51.0508 3122.5676 22.5208 3123.8242 29.6538 3128.9880 16.7314 3150.8913 27.2625 3168.1133 7.1762 > 0.90725 GHz 0.33103 GHz 0.30774 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$