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 | -130.126813 |
Energy at 298.15K | -130.127901 |
HF Energy | -129.813284 |
Nuclear repulsion energy | 28.534519 |
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' | 3746 | 3549 | 67.23 | |||
2 | A' | 1253 | 1187 | 3.53 | |||
3 | A' | 1152 | 1091 | 164.65 |
A | B | C |
---|---|---|
21.05102 | 1.19185 | 1.12799 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.058 | 0.768 | 0.000 |
O2 | 0.058 | -0.567 | 0.000 |
H3 | -0.876 | -0.842 | 0.000 |
N1 | O2 | H3 | |
---|---|---|---|
N1 | 1.3350 | 1.8611 | O2 | 1.3350 | 0.9738 | H3 | 1.8611 | 0.9738 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | H3 | 106.378 |