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 | 1Σ |
hartrees | |
---|---|
Energy at 0K | -93.354846 |
Energy at 298.15K | -93.354947 |
HF Energy | -92.907210 |
Nuclear repulsion energy | 23.753510 |
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 | 3471 | 3301 | 76.12 | |||
2 | Σ | 2041 | 1941 | 0.38 | |||
3 | Π | 726 | 690 | 35.69 | |||
3 | Π | 726 | 690 | 35.69 |
B |
---|
1.46375 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.506 |
H2 | 0.000 | 0.000 | -1.570 |
N3 | 0.000 | 0.000 | 0.658 |
C1 | H2 | N3 | |
---|---|---|---|
C1 | 1.0643 | 1.1632 | H2 | 1.0643 | 2.2275 | N3 | 1.1632 | 2.2275 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | N3 | 180.000 |