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 | -130.134313 |
Energy at 298.15K | -130.135397 |
HF Energy | -129.812984 |
Nuclear repulsion energy | 28.441053 |
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' | 3710 | 3632 | ||||
2 | A' | 1236 | 1210 | ||||
3 | A' | 1128 | 1104 |
A | B | C |
---|---|---|
20.88599 | 1.18397 | 1.12046 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.059 | 0.771 | 0.000 |
O2 | 0.059 | -0.569 | 0.000 |
H3 | -0.879 | -0.840 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3399 | 1.8639 | O2 | 1.3399 | 0.9760 | H3 | 1.8639 | 0.9760 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 106.117 |