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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -156.744336 |
| Energy at 298.15K | -156.752159 |
| HF Energy | -156.150645 |
| Nuclear repulsion energy | 119.502631 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3176 | 3018 | 11.10 | |||
| 2 | A1 | 3170 | 3012 | 17.55 | |||
| 3 | A1 | 3062 | 2910 | 27.49 | |||
| 4 | A1 | 1719 | 1634 | 7.77 | |||
| 5 | A1 | 1519 | 1444 | 12.34 | |||
| 6 | A1 | 1456 | 1383 | 0.05 | |||
| 7 | A1 | 1421 | 1350 | 0.59 | |||
| 8 | A1 | 1089 | 1035 | 3.02 | |||
| 9 | A1 | 831 | 789 | 0.13 | |||
| 10 | A1 | 373 | 355 | 0.15 | |||
| 11 | A2 | 3131 | 2976 | 0.00 | |||
| 12 | A2 | 1488 | 1414 | 0.00 | |||
| 13 | A2 | 1026 | 975 | 0.00 | |||
| 14 | A2 | 706 | 671 | 0.00 | |||
| 15 | A2 | 154 | 146 | 0.00 | |||
| 16 | B1 | 3133 | 2977 | 41.88 | |||
| 17 | B1 | 1506 | 1431 | 17.76 | |||
| 18 | B1 | 1111 | 1056 | 0.37 | |||
| 19 | B1 | 871 | 828 | 42.77 | |||
| 20 | B1 | 416 | 396 | 6.67 | |||
| 21 | B1 | 205 | 194 | 0.58 | |||
| 22 | B2 | 3271 | 3109 | 16.20 | |||
| 23 | B2 | 3169 | 3011 | 19.30 | |||
| 24 | B2 | 3059 | 2906 | 21.45 | |||
| 25 | B2 | 1506 | 1431 | 4.42 | |||
| 26 | B2 | 1426 | 1355 | 10.12 | |||
| 27 | B2 | 1313 | 1247 | 1.95 | |||
| 28 | B2 | 992 | 943 | 0.06 | |||
| 29 | B2 | 973 | 925 | 0.09 | |||
| 30 | B2 | 430 | 409 | 1.45 |
| A | B | C |
|---|---|---|
| 0.30416 | 0.27931 | 0.15393 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.120 |
| C2 | 0.000 | 0.000 | 1.462 |
| H3 | 0.000 | 0.928 | 2.025 |
| H4 | 0.000 | -0.928 | 2.025 |
| C5 | 0.000 | 1.276 | -0.680 |
| C6 | 0.000 | -1.276 | -0.680 |
| H7 | 0.000 | 2.156 | -0.033 |
| H8 | 0.881 | 1.322 | -1.330 |
| H9 | -0.881 | 1.322 | -1.330 |
| H10 | 0.000 | -2.156 | -0.033 |
| H11 | -0.881 | -1.322 | -1.330 |
| H12 | 0.881 | -1.322 | -1.330 |
| C1 | C2 | H3 | H4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3418 | 2.1192 | 2.1192 | 1.5061 | 1.5061 | 2.1617 | 2.1512 | 2.1512 | 2.1617 | 2.1512 | 2.1512 | C2 | 1.3418 | 1.0859 | 1.0859 | 2.4932 | 2.4932 | 2.6236 | 3.2125 | 3.2125 | 2.6236 | 3.2125 | 3.2125 | H3 | 2.1192 | 1.0859 | 1.8567 | 2.7275 | 3.4896 | 2.3964 | 3.4915 | 3.4915 | 3.7080 | 4.1351 | 4.1351 | H4 | 2.1192 | 1.0859 | 1.8567 | 3.4896 | 2.7275 | 3.7080 | 4.1351 | 4.1351 | 2.3964 | 3.4915 | 3.4915 | C5 | 1.5061 | 2.4932 | 2.7275 | 3.4896 | 2.5519 | 1.0928 | 1.0963 | 1.0963 | 3.4927 | 2.8191 | 2.8191 | C6 | 1.5061 | 2.4932 | 3.4896 | 2.7275 | 2.5519 | 3.4927 | 2.8191 | 2.8191 | 1.0928 | 1.0963 | 1.0963 | H7 | 2.1617 | 2.6236 | 2.3964 | 3.7080 | 1.0928 | 3.4927 | 1.7769 | 1.7769 | 4.3126 | 3.8154 | 3.8154 | H8 | 2.1512 | 3.2125 | 3.4915 | 4.1351 | 1.0963 | 2.8191 | 1.7769 | 1.7628 | 3.8154 | 3.1773 | 2.6434 | H9 | 2.1512 | 3.2125 | 3.4915 | 4.1351 | 1.0963 | 2.8191 | 1.7769 | 1.7628 | 3.8154 | 2.6434 | 3.1773 | H10 | 2.1617 | 2.6236 | 3.7080 | 2.3964 | 3.4927 | 1.0928 | 4.3126 | 3.8154 | 3.8154 | 1.7769 | 1.7769 | H11 | 2.1512 | 3.2125 | 4.1351 | 3.4915 | 2.8191 | 1.0963 | 3.8154 | 3.1773 | 2.6434 | 1.7769 | 1.7628 | H12 | 2.1512 | 3.2125 | 4.1351 | 3.4915 | 2.8191 | 1.0963 | 3.8154 | 2.6434 | 3.1773 | 1.7769 | 1.7628 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H3 | 121.246 | C1 | C2 | H4 | 121.246 | |
| C1 | C5 | H7 | 111.576 | C1 | C5 | H8 | 110.518 | |
| C1 | C5 | H9 | 110.518 | C1 | C6 | H10 | 111.576 | |
| C1 | C6 | H11 | 110.518 | C1 | C6 | H12 | 110.518 | |
| C2 | C1 | C5 | 122.094 | C2 | C1 | C6 | 122.094 | |
| H3 | C2 | H4 | 117.507 | C5 | C1 | C6 | 115.812 | |
| H7 | C5 | H8 | 108.528 | H7 | C5 | H9 | 108.528 | |
| H8 | C5 | H9 | 107.032 | H10 | C6 | H11 | 108.528 | |
| H10 | C6 | H12 | 108.528 | H11 | C6 | H12 | 107.032 |