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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -196.592705 |
| Energy at 298.15K | |
| HF Energy | -196.592705 |
| Nuclear repulsion energy | 187.182358 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3104 | 2996 | 111.40 | |||
| 2 | A | 3089 | 2981 | 23.04 | |||
| 3 | A | 3087 | 2979 | 27.80 | |||
| 4 | A | 3083 | 2975 | 17.16 | |||
| 5 | A | 3073 | 2966 | 39.61 | |||
| 6 | A | 3054 | 2947 | 57.04 | |||
| 7 | A | 3037 | 2931 | 36.14 | |||
| 8 | A | 3035 | 2929 | 19.04 | |||
| 9 | A | 3027 | 2921 | 40.01 | |||
| 10 | A | 3022 | 2916 | 21.70 | |||
| 11 | A | 1531 | 1477 | 0.01 | |||
| 12 | A | 1505 | 1452 | 1.60 | |||
| 13 | A | 1504 | 1451 | 0.44 | |||
| 14 | A | 1499 | 1446 | 1.89 | |||
| 15 | A | 1494 | 1442 | 0.05 | |||
| 16 | A | 1350 | 1303 | 1.09 | |||
| 17 | A | 1349 | 1302 | 1.17 | |||
| 18 | A | 1343 | 1296 | 0.07 | |||
| 19 | A | 1324 | 1278 | 0.34 | |||
| 20 | A | 1301 | 1256 | 0.01 | |||
| 21 | A | 1286 | 1241 | 0.71 | |||
| 22 | A | 1237 | 1193 | 0.23 | |||
| 23 | A | 1223 | 1180 | 0.48 | |||
| 24 | A | 1205 | 1163 | 0.19 | |||
| 25 | A | 1175 | 1134 | 0.03 | |||
| 26 | A | 1052 | 1016 | 0.02 | |||
| 27 | A | 1037 | 1000 | 0.00 | |||
| 28 | A | 991 | 957 | 0.34 | |||
| 29 | A | 959 | 925 | 0.88 | |||
| 30 | A | 912 | 880 | 1.18 | |||
| 31 | A | 902 | 871 | 1.17 | |||
| 32 | A | 887 | 856 | 0.42 | |||
| 33 | A | 866 | 836 | 0.46 | |||
| 34 | A | 815 | 786 | 0.16 | |||
| 35 | A | 759 | 732 | 0.64 | |||
| 36 | A | 605 | 584 | 0.13 | |||
| 37 | A | 532 | 513 | 1.20 | |||
| 38 | A | 257 | 248 | 0.00 | |||
| 39 | A | 25i | 24i | 0.00 |
| A | B | C |
|---|---|---|
| 0.21605 | 0.21581 | 0.12481 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.068 | -0.665 | 0.258 |
| C2 | -0.446 | 1.212 | 0.128 |
| C3 | -1.304 | -0.082 | 0.015 |
| C4 | -0.294 | -1.251 | -0.156 |
| C5 | 0.988 | 0.785 | -0.245 |
| H6 | -0.462 | 1.583 | 1.159 |
| H7 | -0.821 | 2.021 | -0.506 |
| H8 | -1.995 | -0.033 | -0.832 |
| H9 | -1.918 | -0.218 | 0.911 |
| H10 | -0.252 | -1.559 | -1.208 |
| H11 | -0.572 | -2.135 | 0.425 |
| H12 | 1.916 | -1.222 | -0.153 |
| H13 | 1.168 | -0.673 | 1.351 |
| H14 | 1.118 | 0.803 | -1.334 |
| H15 | 1.752 | 1.438 | 0.187 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.4149 | 2.4552 | 1.5402 | 1.5363 | 2.8642 | 3.3710 | 3.3123 | 3.0888 | 2.1660 | 2.2092 | 1.0945 | 1.0977 | 2.1662 | 2.2127 | C2 | 2.4149 | 1.5568 | 2.4838 | 1.5422 | 1.0957 | 1.0939 | 2.2072 | 2.1964 | 3.0818 | 3.3627 | 3.4030 | 2.7665 | 2.1801 | 2.2109 | C3 | 2.4552 | 1.5568 | 1.5543 | 2.4645 | 2.1889 | 2.2194 | 1.0940 | 1.0943 | 2.1867 | 2.2182 | 3.4201 | 2.8718 | 2.9105 | 3.4183 | C4 | 1.5402 | 2.4838 | 1.5543 | 2.4074 | 3.1287 | 3.3320 | 2.1981 | 2.1999 | 1.0961 | 1.0940 | 2.2105 | 2.1785 | 2.7567 | 3.3969 | C5 | 1.5363 | 1.5422 | 2.4645 | 2.4074 | 2.1702 | 2.2064 | 3.1483 | 3.2840 | 2.8206 | 3.3776 | 2.2124 | 2.1689 | 1.0975 | 1.0944 | H6 | 2.8642 | 1.0957 | 2.1889 | 3.1287 | 2.1702 | 1.7587 | 2.9880 | 2.3295 | 3.9387 | 3.7916 | 3.9038 | 2.7893 | 3.0530 | 2.4225 | H7 | 3.3710 | 1.0939 | 2.2194 | 3.3320 | 2.2064 | 1.7587 | 2.3880 | 2.8677 | 3.6914 | 4.2661 | 4.2576 | 3.8288 | 2.4349 | 2.7277 | H8 | 3.3123 | 2.2072 | 1.0940 | 2.1981 | 3.1483 | 2.9880 | 2.3880 | 1.7546 | 2.3462 | 2.8327 | 4.1435 | 3.8963 | 3.2620 | 4.1528 | H9 | 3.0888 | 2.1964 | 1.0943 | 2.1999 | 3.2840 | 2.3295 | 2.8677 | 1.7546 | 3.0095 | 2.3919 | 4.1029 | 3.1498 | 3.9113 | 4.0913 | H10 | 2.1660 | 3.0818 | 2.1867 | 1.0961 | 2.8206 | 3.9387 | 3.6914 | 2.3462 | 3.0095 | 1.7605 | 2.4345 | 3.0577 | 2.7329 | 3.8658 | H11 | 2.2092 | 3.3627 | 2.2182 | 1.0940 | 3.3776 | 3.7916 | 4.2661 | 2.8327 | 2.3919 | 1.7605 | 2.7125 | 2.4545 | 3.8186 | 4.2697 | H12 | 1.0945 | 3.4030 | 3.4201 | 2.2105 | 2.2124 | 3.9038 | 4.2576 | 4.1435 | 4.1029 | 2.4345 | 2.7125 | 1.7674 | 2.4760 | 2.6866 | H13 | 1.0977 | 2.7665 | 2.8718 | 2.1785 | 2.1689 | 2.7893 | 3.8288 | 3.8963 | 3.1498 | 3.0577 | 2.4545 | 1.7674 | 3.0648 | 2.4810 | H14 | 2.1662 | 2.1801 | 2.9105 | 2.7567 | 1.0975 | 3.0530 | 2.4349 | 3.2620 | 3.9113 | 2.7329 | 3.8186 | 2.4760 | 3.0648 | 1.7664 | H15 | 2.2127 | 2.2109 | 3.4183 | 3.3969 | 1.0944 | 2.4225 | 2.7277 | 4.1528 | 4.0913 | 3.8658 | 4.2697 | 2.6866 | 2.4810 | 1.7664 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | C3 | 105.010 | C1 | C4 | H10 | 109.330 | |
| C1 | C4 | H11 | 112.901 | C1 | C5 | C2 | 103.340 | |
| C1 | C5 | H14 | 109.541 | C1 | C5 | H15 | 113.452 | |
| C2 | C3 | C4 | 105.952 | C2 | C3 | H8 | 111.546 | |
| C2 | C3 | H9 | 110.675 | C2 | C5 | H14 | 110.220 | |
| C2 | C5 | H15 | 112.869 | C3 | C2 | C5 | 105.354 | |
| C3 | C2 | H6 | 110.002 | C3 | C2 | H7 | 112.540 | |
| C3 | C4 | H10 | 109.983 | C3 | C4 | H11 | 112.618 | |
| C4 | C1 | C5 | 102.985 | C4 | C1 | H12 | 112.976 | |
| C4 | C1 | H13 | 110.218 | C4 | C3 | H8 | 111.003 | |
| C4 | C3 | H9 | 111.135 | C5 | C1 | H12 | 113.421 | |
| C5 | C1 | H13 | 109.745 | C5 | C2 | H6 | 109.545 | |
| C5 | C2 | H7 | 112.534 | H6 | C2 | H7 | 106.874 | |
| H8 | C3 | H9 | 106.607 | H10 | C4 | H11 | 106.990 | |
| H12 | C1 | H13 | 107.464 | H14 | C5 | H15 | 107.391 |