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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -146.752072 |
Energy at 298.15K | -146.751840 |
HF Energy | -146.469945 |
Nuclear repulsion energy | 50.657297 |
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 | 1475 | 1383 | 16.81 | |||
2 | A1 | 952 | 893 | 30.60 | |||
3 | B2 | 862 | 809 | 0.87 |
A | B | C |
---|---|---|
1.40413 | 1.21867 | 0.65242 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.898 |
N2 | 0.000 | 0.655 | -0.385 |
N3 | 0.000 | -0.655 | -0.385 |
C1 | N2 | N3 | |
---|---|---|---|
C1 | 1.4406 | 1.4406 | N2 | 1.4406 | 1.3095 | N3 | 1.4406 | 1.3095 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 62.968 | C1 | N3 | N2 | 62.968 | |
N2 | C1 | N3 | 54.064 |