Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -11.519950 |
Energy at 298.15K | -11.517589 |
HF Energy | -11.403260 |
Nuclear repulsion energy | 8.748943 |
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 | 2463 | 2404 | 0.02 | |||
2 | A1 | 594 | 580 | 240.46 | |||
3 | E | 2717 | 2652 | 2.51 | |||
3 | E | 2717 | 2652 | 2.51 | |||
4 | E | 1261 | 1231 | 25.19 | |||
4 | E | 1261 | 1231 | 25.19 |
A | B | C |
---|---|---|
5.26106 | 5.26106 | 2.90592 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.101 |
H2 | 0.000 | 0.980 | -0.168 |
H3 | 0.849 | -0.490 | -0.168 |
H4 | -0.849 | -0.490 | -0.168 |
X5 | 0.000 | 0.000 | 1.101 |
N1 | H2 | H3 | H4 | X5 | |
---|---|---|---|---|---|
N1 | 1.0159 | 1.0159 | 1.0159 | 1.0000 | H2 | 1.0159 | 1.6971 | 1.6971 | 1.6026 | H3 | 1.0159 | 1.6971 | 1.6971 | 1.6026 | H4 | 1.0159 | 1.6971 | 1.6971 | 1.6026 | X5 | 1.0000 | 1.6026 | 1.6026 | 1.6026 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | N1 | H3 | 113.293 | H2 | N1 | H4 | 113.293 | |
H2 | N1 | X5 | 105.309 | H3 | N1 | H4 | 113.293 | |
H3 | N1 | X5 | 105.309 | H4 | N1 | X5 | 105.309 |
Electronic state