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 | -147.045588 |
Energy at 298.15K | -147.045441 |
HF Energy | -146.616971 |
Nuclear repulsion energy | 52.251613 |
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 | 1689 | 1571 | 12.78 | |||
2 | A1 | 1181 | 1099 | 28.23 | |||
3 | B2 | 1083 | 1008 | 0.16 |
A | B | C |
---|---|---|
1.46760 | 1.32149 | 0.69536 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.863 |
N2 | 0.000 | 0.640 | -0.370 |
N3 | 0.000 | -0.640 | -0.370 |
C1 | N2 | N3 | |
---|---|---|---|
C1 | 1.3888 | 1.3888 | N2 | 1.3888 | 1.2808 | N3 | 1.3888 | 1.2808 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 62.539 | C1 | N3 | N2 | 62.539 | |
N2 | C1 | N3 | 54.922 |