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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -56.398949 |
Energy at 298.15K | -56.396708 |
HF Energy | -56.200325 |
Nuclear repulsion energy | 11.923798 |
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 | 2480 | 2388 | ||||
2 | A1 | 900 | 867 | ||||
3 | E | 2654 | 2555 | ||||
3 | E | 2654 | 2555 | ||||
4 | E | 1280 | 1232 | ||||
4 | E | 1279 | 1232 |
A | B | C |
---|---|---|
5.12836 | 5.12836 | 3.15457 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.115 |
H2 | 0.000 | 0.940 | -0.267 |
H3 | 0.814 | -0.470 | -0.267 |
H4 | -0.814 | -0.470 | -0.267 |
X5 | 0.000 | 0.000 | 1.115 |
N1 | H2 | H3 | H4 | X5 | |
---|---|---|---|---|---|
N1 | 1.0150 | 1.0150 | 1.0150 | 1.0000 | H2 | 1.0150 | 1.6289 | 1.6289 | 1.6714 | H3 | 1.0150 | 1.6289 | 1.6289 | 1.6714 | H4 | 1.0150 | 1.6289 | 1.6289 | 1.6714 | X5 | 1.0000 | 1.6714 | 1.6714 | 1.6714 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | N1 | H3 | 106.725 | H2 | N1 | H4 | 106.725 | |
H2 | N1 | X5 | 112.095 | H3 | N1 | H4 | 106.725 | |
H3 | N1 | X5 | 112.095 | H4 | N1 | X5 | 112.095 |
Electronic state