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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 | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -187.439803 |
| Energy at 298.15K | -187.447058 |
| HF Energy | -186.990153 |
| Nuclear repulsion energy | 116.806226 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 3118 | 3022 | 0.00 | |||
| 2 | Ag | 3032 | 2938 | 0.00 | |||
| 3 | Ag | 1559 | 1511 | 0.00 | |||
| 4 | Ag | 1464 | 1419 | 0.00 | |||
| 5 | Ag | 1364 | 1322 | 0.00 | |||
| 6 | Ag | 1179 | 1143 | 0.00 | |||
| 7 | Ag | 849 | 822 | 0.00 | |||
| 8 | Ag | 571 | 553 | 0.00 | |||
| 9 | Au | 3108 | 3012 | 32.34 | |||
| 10 | Au | 1559 | 1511 | 11.73 | |||
| 11 | Au | 1143 | 1108 | 0.30 | |||
| 12 | Au | 274 | 265 | 7.64 | |||
| 13 | Au | 146 | 141 | 2.30 | |||
| 14 | Bg | 3107 | 3012 | 0.00 | |||
| 15 | Bg | 1558 | 1510 | 0.00 | |||
| 16 | Bg | 1051 | 1019 | 0.00 | |||
| 17 | Bg | 196 | 190 | 0.00 | |||
| 18 | Bu | 3117 | 3021 | 26.95 | |||
| 19 | Bu | 3031 | 2937 | 28.80 | |||
| 20 | Bu | 1556 | 1508 | 15.84 | |||
| 21 | Bu | 1446 | 1401 | 4.19 | |||
| 22 | Bu | 1152 | 1117 | 0.34 | |||
| 23 | Bu | 921 | 892 | 0.78 | |||
| 24 | Bu | 335 | 325 | 15.03 |
| A | B | C |
|---|---|---|
| 1.30547 | 0.14087 | 0.13363 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.396 | 0.509 | 0.000 |
| N2 | -0.396 | -0.509 | 0.000 |
| C3 | -0.396 | 1.808 | 0.000 |
| C4 | 0.396 | -1.808 | 0.000 |
| H5 | -1.474 | 1.607 | 0.000 |
| H6 | 1.474 | -1.607 | 0.000 |
| H7 | -0.101 | 2.373 | 0.893 |
| H8 | -0.101 | 2.373 | -0.893 |
| H9 | 0.101 | -2.373 | 0.893 |
| H10 | 0.101 | -2.373 | -0.893 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2899 | 1.5204 | 2.3169 | 2.1682 | 2.3752 | 2.1254 | 2.1254 | 3.0319 | 3.0319 | N2 | 1.2899 | 2.3169 | 1.5204 | 2.3752 | 2.1682 | 3.0319 | 3.0319 | 2.1254 | 2.1254 | C3 | 1.5204 | 2.3169 | 3.7008 | 1.0973 | 3.8929 | 1.0976 | 1.0976 | 4.3036 | 4.3036 | C4 | 2.3169 | 1.5204 | 3.7008 | 3.8929 | 1.0973 | 4.3036 | 4.3036 | 1.0976 | 1.0976 | H5 | 2.1682 | 2.3752 | 1.0973 | 3.8929 | 4.3614 | 1.8089 | 1.8089 | 4.3723 | 4.3723 | H6 | 2.3752 | 2.1682 | 3.8929 | 1.0973 | 4.3614 | 4.3723 | 4.3723 | 1.8089 | 1.8089 | H7 | 2.1254 | 3.0319 | 1.0976 | 4.3036 | 1.8089 | 4.3723 | 1.7866 | 4.7502 | 5.0751 | H8 | 2.1254 | 3.0319 | 1.0976 | 4.3036 | 1.8089 | 4.3723 | 1.7866 | 5.0751 | 4.7502 | H9 | 3.0319 | 2.1254 | 4.3036 | 1.0976 | 4.3723 | 1.8089 | 4.7502 | 5.0751 | 1.7866 | H10 | 3.0319 | 2.1254 | 4.3036 | 1.0976 | 4.3723 | 1.8089 | 5.0751 | 4.7502 | 1.7866 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 110.799 | N1 | C3 | H5 | 110.817 | |
| N1 | C3 | H7 | 107.457 | N1 | C3 | H8 | 107.457 | |
| N2 | N1 | C3 | 110.799 | N2 | C4 | H6 | 110.817 | |
| N2 | C4 | H9 | 107.457 | N2 | C4 | H10 | 107.457 | |
| H5 | C3 | H7 | 111.005 | H5 | C3 | H8 | 111.005 | |
| H6 | C4 | H9 | 111.005 | H6 | C4 | H10 | 111.005 | |
| H7 | C3 | H8 | 108.960 | H9 | C4 | H10 | 108.960 |