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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -130.146855 |
Energy at 298.15K | |
HF Energy | -129.779624 |
Nuclear repulsion energy | 29.847515 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 2866 | 2750 | ||||
2 | A' | 1589 | 1524 | ||||
3 | A' | 1543 | 1481 |
A | B | C |
---|---|---|
18.26792 | 1.36883 | 1.27341 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.952 | 0.920 | 0.000 |
N2 | 0.063 | 0.595 | 0.000 |
O3 | 0.063 | -0.635 | 0.000 |
H1 | N2 | O3 | |
---|---|---|---|
H1 | 1.0666 | 1.8574 | N2 | 1.0666 | 1.2299 | O3 | 1.8574 | 1.2299 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | O3 | 107.744 |
Electronic state