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 | -130.155070 |
Energy at 298.15K | |
HF Energy | -129.798070 |
Nuclear repulsion energy | 30.335550 |
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' | 2944 | 2817 | 140.17 | |||
2 | A' | 1703 | 1630 | 40.48 | |||
3 | A' | 1594 | 1525 | 14.88 |
A | B | C |
---|---|---|
18.30767 | 1.42003 | 1.31782 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.952 | 0.908 | 0.000 |
N2 | 0.063 | 0.583 | 0.000 |
O3 | 0.063 | -0.624 | 0.000 |
H1 | N2 | O3 | |
---|---|---|---|
H1 | 1.0662 | 1.8377 | N2 | 1.0662 | 1.2067 | O3 | 1.8377 | 1.2067 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | O3 | 107.746 |