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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -94.905656 |
| Energy at 298.15K | -94.911305 |
| HF Energy | -94.679903 |
| Nuclear repulsion energy | 41.336381 |
| 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' | 3395 | 3247 | 4.79 | |||
| 2 | A' | 3069 | 2936 | 34.88 | |||
| 3 | A' | 2969 | 2839 | 73.01 | |||
| 4 | A' | 1759 | 1683 | 15.55 | |||
| 5 | A' | 1582 | 1513 | 8.40 | |||
| 6 | A' | 1513 | 1447 | 0.93 | |||
| 7 | A' | 1195 | 1143 | 8.39 | |||
| 8 | A' | 1033 | 988 | 7.42 | |||
| 9 | A' | 807 | 772 | 192.10 | |||
| 10 | A" | 3486 | 3334 | 3.96 | |||
| 11 | A" | 3107 | 2972 | 30.03 | |||
| 12 | A" | 1604 | 1534 | 1.20 | |||
| 13 | A" | 1390 | 1330 | 0.47 | |||
| 14 | A" | 995 | 952 | ||||
| 15 | A" | 333 | 319 | 52.99 |
| A | B | C |
|---|---|---|
| 3.39668 | 0.73114 | 0.70066 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.048 | 0.724 | 0.000 |
| N2 | 0.048 | -0.774 | 0.000 |
| H3 | -0.951 | 1.201 | 0.000 |
| H4 | 0.593 | 1.071 | 0.887 |
| H5 | 0.593 | 1.071 | -0.887 |
| H6 | -0.428 | -1.136 | -0.833 |
| H7 | -0.428 | -1.136 | 0.833 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4985 | 1.1061 | 1.0975 | 1.0975 | 2.0934 | 2.0934 | N2 | 1.4985 | 2.2129 | 2.1189 | 2.1189 | 1.0250 | 1.0250 | H3 | 1.1061 | 2.2129 | 1.7850 | 1.7850 | 2.5356 | 2.5356 | H4 | 1.0975 | 2.1189 | 1.7850 | 1.7740 | 2.9789 | 2.4331 | H5 | 1.0975 | 2.1189 | 1.7850 | 1.7740 | 2.4331 | 2.9789 | H6 | 2.0934 | 1.0250 | 2.5356 | 2.9789 | 2.4331 | 1.6651 | H7 | 2.0934 | 1.0250 | 2.5356 | 2.4331 | 2.9789 | 1.6651 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.705 | C1 | N2 | H7 | 110.705 | |
| N2 | C1 | H3 | 115.514 | N2 | C1 | H4 | 108.430 | |
| N2 | C1 | H5 | 108.430 | H3 | C1 | H4 | 108.197 | |
| H3 | C1 | H5 | 108.197 | H4 | C1 | H5 | 107.834 | |
| H6 | N2 | H7 | 108.625 |
Electronic state