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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -148.305061 |
Energy at 298.15K | -148.307935 |
HF Energy | -147.831864 |
Nuclear repulsion energy | 63.576318 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3241 | 3035 | 2.61 | |||
2 | A1 | 1606 | 1504 | 6.45 | |||
3 | A1 | 1509 | 1413 | 8.67 | |||
4 | A1 | 1054 | 987 | 4.40 | |||
5 | A2 | 1023 | 958 | 0.00 | |||
6 | B1 | 3370 | 3156 | 12.57 | |||
7 | B1 | 1171 | 1096 | 4.42 | |||
8 | B2 | 1042 | 976 | 29.15 | |||
9 | B2 | 838 | 785 | 9.55 |
A | B | C |
---|---|---|
1.31681 | 0.79990 | 0.55482 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.804 |
N2 | 0.000 | 0.628 | -0.537 |
N3 | 0.000 | -0.628 | -0.537 |
H4 | 0.931 | 0.000 | 1.348 |
H5 | -0.931 | 0.000 | 1.348 |
C1 | N2 | N3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.4810 | 1.4810 | 1.0780 | 1.0780 | N2 | 1.4810 | 1.2566 | 2.1941 | 2.1941 | N3 | 1.4810 | 1.2566 | 2.1941 | 2.1941 | H4 | 1.0780 | 2.1941 | 2.1941 | 1.8616 | H5 | 1.0780 | 2.1941 | 2.1941 | 1.8616 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 64.898 | C1 | N3 | N2 | 64.898 | |
N2 | C1 | N3 | 50.204 | N2 | C1 | H4 | 117.183 | |
N2 | C1 | H5 | 117.183 | N3 | C1 | H4 | 117.183 | |
N3 | C1 | H5 | 117.183 | H4 | C1 | H5 | 119.407 |