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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 | -95.324944 |
| Energy at 298.15K | |
| HF Energy | -95.093403 |
| Nuclear repulsion energy | 45.974296 |
| 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 | 3135 | 2921 | 13.58 | |||
| 2 | A1 | 2319 | 2160 | 116.37 | |||
| 3 | A1 | 1388 | 1293 | 109.80 | |||
| 4 | A1 | 1088 | 1014 | 0.31 | |||
| 5 | A1 | 714 | 665 | 3.88 | |||
| 6 | A2 | 266 | 248 | 0.00 | |||
| 7 | E | 3226 | 3005 | 13.38 | |||
| 7 | E | 3226 | 3005 | 13.38 | |||
| 8 | E | 1584 | 1476 | 0.65 | |||
| 8 | E | 1584 | 1476 | 0.65 | |||
| 9 | E | 1441 | 1343 | 1065.92 | |||
| 9 | E | 1441 | 1343 | 1065.91 | |||
| 10 | E | 1198 | 1116 | 11.64 | |||
| 10 | E | 1198 | 1116 | 11.64 | |||
| 11 | E | 859 | 800 | 10.60 | |||
| 11 | E | 859 | 800 | 10.60 | |||
| 12 | E | 954i | 889i | 4454.50 | |||
| 12 | E | 954i | 889i | 4454.50 |
| A | B | C |
|---|---|---|
| 2.50930 | 0.63396 | 0.63396 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.824 |
| N2 | 0.000 | 0.000 | 0.736 |
| H3 | 0.000 | -1.039 | -1.148 |
| H4 | -0.900 | 0.519 | -1.148 |
| H5 | 0.900 | 0.519 | -1.148 |
| H6 | 0.000 | 1.069 | 1.079 |
| H7 | -0.926 | -0.534 | 1.079 |
| H8 | 0.926 | -0.534 | 1.079 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5596 | 1.0885 | 1.0885 | 1.0885 | 2.1826 | 2.1826 | 2.1826 | N2 | 1.5596 | 2.1517 | 2.1517 | 2.1517 | 1.1228 | 1.1228 | 1.1228 | H3 | 1.0885 | 2.1517 | 1.7994 | 1.7994 | 3.0668 | 2.4645 | 2.4645 | H4 | 1.0885 | 2.1517 | 1.7994 | 1.7994 | 2.4645 | 2.4645 | 3.0668 | H5 | 1.0885 | 2.1517 | 1.7994 | 1.7994 | 2.4645 | 3.0668 | 2.4645 | H6 | 2.1826 | 1.1228 | 3.0668 | 2.4645 | 2.4645 | 1.8515 | 1.8515 | H7 | 2.1826 | 1.1228 | 2.4645 | 2.4645 | 3.0668 | 1.8515 | 1.8515 | H8 | 2.1826 | 1.1228 | 2.4645 | 3.0668 | 2.4645 | 1.8515 | 1.8515 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 107.807 | C1 | N2 | H7 | 107.807 | |
| C1 | N2 | H8 | 107.807 | N2 | C1 | H3 | 107.358 | |
| N2 | C1 | H4 | 107.358 | N2 | C1 | H5 | 107.358 | |
| H3 | C1 | H4 | 111.499 | H3 | C1 | H5 | 111.499 | |
| H4 | C1 | H5 | 111.499 | H6 | N2 | H7 | 111.083 | |
| H6 | N2 | H8 | 111.083 | H7 | N2 | H8 | 111.083 |