Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 2Π |
hartrees | |
---|---|
Energy at 0K | -31.239567 |
Energy at 298.15K | -31.239546 |
HF Energy | -30.814820 |
Nuclear repulsion energy | 25.739009 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 2470 | 2353 | 1254.99 | |||
2 | Σ | 1272 | 1212 | 0.05 | |||
3 | Π | 615 | 586 | 16.18 | |||
3 | Π | 570 | 544 | 61.23 |
B |
---|
0.38071 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.289 |
C2 | 0.000 | 0.000 | -0.025 |
O3 | 0.000 | 0.000 | 1.146 |
N1 | C2 | O3 | |
---|---|---|---|
N1 | 1.2642 | 2.4350 | C2 | 1.2642 | 1.1708 | O3 | 2.4350 | 1.1708 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 180.000 |