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 | C2V | 2B1 |
hartrees | |
---|---|
Energy at 0K | -55.776636 |
Energy at 298.15K | -55.774477 |
HF Energy | -55.588111 |
Nuclear repulsion energy | 7.574810 |
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 | 2485 | 2368 | 2.77 | |||
2 | A1 | 1132 | 1079 | 15.83 | |||
3 | B2 | 2606 | 2483 | 0.73 |
A | B | C |
---|---|---|
13.35760 | 6.51537 | 4.37930 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.141 |
H2 | 0.000 | 0.801 | -0.494 |
H3 | 0.000 | -0.801 | -0.494 |
N1 | H2 | H3 | |
---|---|---|---|
N1 | 1.0226 | 1.0226 | H2 | 1.0226 | 1.6029 | H3 | 1.0226 | 1.6029 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | N1 | H3 | 103.205 |