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 | 3A" |
hartrees | |
---|---|
Energy at 0K | -130.168405 |
Energy at 298.15K | -130.169483 |
HF Energy | -129.824958 |
Nuclear repulsion energy | 28.256923 |
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' | 3674 | 3674 | ||||
2 | A' | 1223 | 1223 | ||||
3 | A' | 1089 | 1089 |
A | B | C |
---|---|---|
21.06382 | 1.16501 | 1.10395 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.058 | 0.777 | 0.000 |
O2 | 0.058 | -0.573 | 0.000 |
H3 | -0.876 | -0.856 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3499 | 1.8817 | O2 | 1.3499 | 0.9764 | H3 | 1.8817 | 0.9764 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 106.881 |