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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 | C3V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -96.067449 |
| Energy at 298.15K | -96.074608 |
| HF Energy | -95.698540 |
| Nuclear repulsion energy | 47.380627 |
| 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 | 3108 | 2953 | 55.17 | |||
| 2 | A1 | 2824 | 2684 | 30.60 | |||
| 3 | A1 | 1385 | 1316 | 84.89 | |||
| 4 | A1 | 1264 | 1201 | 200.36 | |||
| 5 | A1 | 944 | 897 | 45.16 | |||
| 6 | A2 | 313 | 297 | 0.00 | |||
| 7 | E | 3222 | 3061 | 9.49 | |||
| 7 | E | 3222 | 3061 | 9.49 | |||
| 8 | E | 2558 | 2430 | 1607.92 | |||
| 8 | E | 2558 | 2430 | 1607.93 | |||
| 9 | E | 1505 | 1430 | 4.05 | |||
| 9 | E | 1505 | 1430 | 4.05 | |||
| 10 | E | 1369 | 1301 | 3.46 | |||
| 10 | E | 1369 | 1301 | 3.46 | |||
| 11 | E | 1220 | 1159 | 40.46 | |||
| 11 | E | 1220 | 1159 | 40.46 | |||
| 12 | E | 876 | 832 | 62.76 | |||
| 12 | E | 876 | 832 | 62.76 |
| A | B | C |
|---|---|---|
| 2.69393 | 0.67201 | 0.67201 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.797 |
| N2 | 0.000 | 0.000 | 0.705 |
| H3 | 0.000 | -1.037 | -1.129 |
| H4 | -0.898 | 0.519 | -1.129 |
| H5 | 0.898 | 0.519 | -1.129 |
| H6 | 0.000 | 0.997 | 1.077 |
| H7 | -0.863 | -0.498 | 1.077 |
| H8 | 0.863 | -0.498 | 1.077 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5026 | 1.0891 | 1.0891 | 1.0891 | 2.1229 | 2.1229 | 2.1229 | N2 | 1.5026 | 2.1075 | 2.1075 | 2.1075 | 1.0640 | 1.0640 | 1.0640 | H3 | 1.0891 | 2.1075 | 1.7965 | 1.7965 | 3.0009 | 2.4297 | 2.4297 | H4 | 1.0891 | 2.1075 | 1.7965 | 1.7965 | 2.4297 | 2.4297 | 3.0009 | H5 | 1.0891 | 2.1075 | 1.7965 | 1.7965 | 2.4297 | 3.0009 | 2.4297 | H6 | 2.1229 | 1.0640 | 3.0009 | 2.4297 | 2.4297 | 1.7267 | 1.7267 | H7 | 2.1229 | 1.0640 | 2.4297 | 2.4297 | 3.0009 | 1.7267 | 1.7267 | H8 | 2.1229 | 1.0640 | 2.4297 | 3.0009 | 2.4297 | 1.7267 | 1.7267 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.447 | C1 | N2 | H7 | 110.447 | |
| C1 | N2 | H8 | 110.447 | N2 | C1 | H3 | 107.752 | |
| N2 | C1 | H4 | 107.752 | N2 | C1 | H5 | 107.752 | |
| H3 | C1 | H4 | 111.134 | H3 | C1 | H5 | 111.134 | |
| H4 | C1 | H5 | 111.134 | H6 | N2 | H7 | 108.478 | |
| H6 | N2 | H8 | 108.478 | H7 | N2 | H8 | 108.478 |