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 | -56.305910 |
Energy at 298.15K | -56.308487 |
HF Energy | -56.179020 |
Nuclear repulsion energy | 11.835238 |
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 | 3500 | 3303 | ||||
2 | A1 | 741 | 699 | ||||
3 | E | 3696 | 3488 | ||||
3 | E | 3696 | 3488 | ||||
4 | E | 1708 | 1612 | ||||
4 | E | 1707 | 1611 |
A | B | C |
---|---|---|
10.30916 | 10.30916 | 5.74064 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.078 |
H2 | 0.000 | 0.986 | -0.181 |
H3 | 0.853 | -0.493 | -0.181 |
H4 | -0.853 | -0.493 | -0.181 |
N1 | H2 | H3 | H4 | |
---|---|---|---|---|
N1 | 1.0190 | 1.0190 | 1.0190 | H2 | 1.0190 | 1.7070 | 1.7070 | H3 | 1.0190 | 1.7070 | 1.7070 | H4 | 1.0190 | 1.7070 | 1.7070 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | N1 | H3 | 113.767 | H2 | N1 | H4 | 113.767 | |
H3 | N1 | H4 | 113.767 |