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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 | -195.890218 |
| Energy at 298.15K | -195.901846 |
| HF Energy | -195.175290 |
| Nuclear repulsion energy | 187.082772 |
| 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 | 3171 | 3020 | 75.39 | |||
| 2 | A | 3157 | 3007 | 14.83 | |||
| 3 | A | 3156 | 3006 | 19.71 | |||
| 4 | A | 3149 | 3000 | 10.53 | |||
| 5 | A | 3142 | 2993 | 20.75 | |||
| 6 | A | 3106 | 2959 | 37.71 | |||
| 7 | A | 3091 | 2944 | 47.24 | |||
| 8 | A | 3088 | 2942 | 9.89 | |||
| 9 | A | 3082 | 2936 | 31.02 | |||
| 10 | A | 3080 | 2934 | 22.14 | |||
| 11 | A | 1514 | 1442 | 0.09 | |||
| 12 | A | 1487 | 1416 | 3.29 | |||
| 13 | A | 1486 | 1415 | 3.13 | |||
| 14 | A | 1480 | 1410 | 4.36 | |||
| 15 | A | 1471 | 1401 | 0.03 | |||
| 16 | A | 1351 | 1287 | 0.18 | |||
| 17 | A | 1349 | 1285 | 0.04 | |||
| 18 | A | 1348 | 1284 | 0.26 | |||
| 19 | A | 1328 | 1265 | 0.49 | |||
| 20 | A | 1294 | 1232 | 0.06 | |||
| 21 | A | 1287 | 1225 | 0.90 | |||
| 22 | A | 1240 | 1181 | 0.13 | |||
| 23 | A | 1232 | 1173 | 0.35 | |||
| 24 | A | 1204 | 1147 | 0.21 | |||
| 25 | A | 1191 | 1135 | 0.01 | |||
| 26 | A | 1079 | 1028 | 0.05 | |||
| 27 | A | 1056 | 1006 | 0.00 | |||
| 28 | A | 1002 | 955 | 0.30 | |||
| 29 | A | 967 | 921 | 1.02 | |||
| 30 | A | 939 | 894 | 1.36 | |||
| 31 | A | 928 | 884 | 1.32 | |||
| 32 | A | 914 | 870 | 0.61 | |||
| 33 | A | 886 | 844 | 0.60 | |||
| 34 | A | 831 | 791 | 0.14 | |||
| 35 | A | 769 | 732 | 0.57 | |||
| 36 | A | 609 | 580 | 0.11 | |||
| 37 | A | 543 | 518 | 1.00 | |||
| 38 | A | 290 | 276 | 0.01 | |||
| 39 | A | 14 | 14 | 0.01 |
| A | B | C |
|---|---|---|
| 0.21607 | 0.21578 | 0.12554 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.931 | -0.833 | 0.274 |
| C2 | -0.225 | 1.267 | 0.133 |
| C3 | -1.296 | 0.145 | 0.015 |
| C4 | -0.502 | -1.177 | -0.163 |
| C5 | 1.104 | 0.595 | -0.259 |
| H6 | -0.158 | 1.616 | 1.179 |
| H7 | -0.459 | 2.148 | -0.487 |
| H8 | -1.974 | 0.319 | -0.837 |
| H9 | -1.927 | 0.111 | 0.920 |
| H10 | -0.491 | -1.470 | -1.229 |
| H11 | -0.939 | -2.018 | 0.401 |
| H12 | 1.684 | -1.544 | -0.107 |
| H13 | 1.001 | -0.825 | 1.378 |
| H14 | 1.205 | 0.564 | -1.360 |
| H15 | 1.988 | 1.117 | 0.144 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.4018 | 2.4469 | 1.5379 | 1.5343 | 2.8297 | 3.3762 | 3.3172 | 3.0783 | 2.1647 | 2.2177 | 1.1030 | 1.1065 | 2.1670 | 2.2219 | C2 | 2.4018 | 1.5559 | 2.4782 | 1.5401 | 1.1044 | 1.1024 | 2.2139 | 2.2025 | 3.0690 | 3.3724 | 3.4065 | 2.7261 | 2.1842 | 2.2179 | C3 | 2.4469 | 1.5559 | 1.5529 | 2.4575 | 2.1941 | 2.2278 | 1.1027 | 1.1029 | 2.1918 | 2.2260 | 3.4281 | 2.8424 | 2.8849 | 3.4275 | C4 | 1.5379 | 2.4782 | 1.5529 | 2.3941 | 3.1184 | 3.3412 | 2.2044 | 2.2045 | 1.1049 | 1.1025 | 2.2178 | 2.1818 | 2.7164 | 3.4001 | C5 | 1.5343 | 1.5401 | 2.4575 | 2.3941 | 2.1690 | 2.2150 | 3.1441 | 3.2876 | 2.7837 | 3.3820 | 2.2214 | 2.1699 | 1.1062 | 1.1029 | H6 | 2.8297 | 1.1044 | 2.1941 | 3.1184 | 2.1690 | 1.7748 | 3.0077 | 2.3368 | 3.9285 | 3.7975 | 3.8774 | 2.7103 | 3.0684 | 2.4345 | H7 | 3.3762 | 1.1024 | 2.2278 | 3.3412 | 2.2150 | 1.7748 | 2.4005 | 2.8777 | 3.6931 | 4.2862 | 4.2855 | 3.8015 | 2.4579 | 2.7293 | H8 | 3.3172 | 2.2139 | 1.1027 | 2.2044 | 3.1441 | 3.0077 | 2.4005 | 1.7697 | 2.3564 | 2.8399 | 4.1697 | 3.8820 | 3.2310 | 4.1591 | H9 | 3.0783 | 2.2025 | 1.1029 | 2.2045 | 3.2876 | 2.3368 | 2.8777 | 1.7697 | 3.0288 | 2.4030 | 4.1023 | 3.1079 | 3.8998 | 4.1154 | H10 | 2.1647 | 3.0690 | 2.1918 | 1.1049 | 2.7837 | 3.9285 | 3.6931 | 2.3564 | 3.0288 | 1.7768 | 2.4486 | 3.0719 | 2.6513 | 3.8371 | H11 | 2.2177 | 3.3724 | 2.2260 | 1.1025 | 3.3820 | 3.7975 | 4.2862 | 2.8399 | 2.4030 | 1.7768 | 2.7139 | 2.4781 | 3.7898 | 4.2966 | H12 | 1.1030 | 3.4065 | 3.4281 | 2.2178 | 2.2214 | 3.8774 | 4.2855 | 4.1697 | 4.1023 | 2.4486 | 2.7139 | 1.7853 | 2.4982 | 2.6898 | H13 | 1.1065 | 2.7261 | 2.8424 | 2.1818 | 2.1699 | 2.7103 | 3.8015 | 3.8820 | 3.1079 | 3.0719 | 2.4781 | 1.7853 | 3.0771 | 2.5038 | H14 | 2.1670 | 2.1842 | 2.8849 | 2.7164 | 1.1062 | 3.0684 | 2.4579 | 3.2310 | 3.8998 | 2.6513 | 3.7898 | 2.4982 | 3.0771 | 1.7841 | H15 | 2.2219 | 2.2179 | 3.4275 | 3.4001 | 1.1029 | 2.4345 | 2.7293 | 4.1591 | 4.1154 | 3.8371 | 4.2966 | 2.6898 | 2.5038 | 1.7841 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | C3 | 104.682 | C1 | C4 | H10 | 108.888 | |
| C1 | C4 | H11 | 113.233 | C1 | C5 | C2 | 102.750 | |
| C1 | C5 | H14 | 109.231 | C1 | C5 | H15 | 113.814 | |
| C2 | C3 | C4 | 105.714 | C2 | C3 | H8 | 111.622 | |
| C2 | C3 | H9 | 110.707 | C2 | C5 | H14 | 110.175 | |
| C2 | C5 | H15 | 113.069 | C3 | C2 | C5 | 105.076 | |
| C3 | C2 | H6 | 109.964 | C3 | C2 | H7 | 112.755 | |
| C3 | C4 | H10 | 109.965 | C3 | C4 | H11 | 112.823 | |
| C4 | C1 | C5 | 102.391 | C4 | C1 | H12 | 113.213 | |
| C4 | C1 | H13 | 110.125 | C4 | C3 | H8 | 111.081 | |
| C4 | C3 | H9 | 111.079 | C5 | C1 | H12 | 113.768 | |
| C5 | C1 | H13 | 109.445 | C5 | C2 | H6 | 109.099 | |
| C5 | C2 | H7 | 112.857 | H6 | C2 | H7 | 107.067 | |
| H8 | C3 | H9 | 106.715 | H10 | C4 | H11 | 107.206 | |
| H12 | C1 | H13 | 107.809 | H14 | C5 | H15 | 107.722 |