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 | Cs | 1A' |
hartrees | |
---|---|
Energy at 0K | -206.086567 |
Energy at 298.15K | |
HF Energy | -205.615393 |
Nuclear repulsion energy | 101.389319 |
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' | 3124 | 3058 | ||||
2 | A' | 3029 | 2965 | ||||
3 | A' | 2255 | 2207 | ||||
4 | A' | 1573 | 1540 | ||||
5 | A' | 1506 | 1474 | ||||
6 | A' | 1339 | 1311 | ||||
7 | A' | 1167 | 1143 | ||||
8 | A' | 795 | 778 | ||||
9 | A' | 564 | 552 | ||||
10 | A' | 192 | 188 | ||||
11 | A" | 3088 | 3023 | ||||
12 | A" | 1582 | 1549 | ||||
13 | A" | 1156 | 1132 | ||||
14 | A" | 497 | 487 | ||||
15 | A" | 68 | 66 |
A | B | C |
---|---|---|
2.64863 | 0.13717 | 0.13376 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.363 | 1.160 | 0.000 |
N2 | 0.000 | 0.593 | 0.000 |
C3 | -0.545 | -0.504 | 0.000 |
O4 | -1.252 | -1.503 | 0.000 |
H5 | 1.278 | 2.252 | 0.000 |
H6 | 1.915 | 0.842 | 0.896 |
H7 | 1.915 | 0.842 | -0.896 |
C1 | N2 | C3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4759 | 2.5315 | 3.7318 | 1.0950 | 1.0990 | 1.0990 | N2 | 1.4759 | 1.2252 | 2.4416 | 2.0933 | 2.1285 | 2.1285 | C3 | 2.5315 | 1.2252 | 1.2237 | 3.3037 | 2.9438 | 2.9438 | O4 | 3.7318 | 2.4416 | 1.2237 | 4.5270 | 4.0409 | 4.0409 | H5 | 1.0950 | 2.0933 | 3.3037 | 4.5270 | 1.7872 | 1.7872 | H6 | 1.0990 | 2.1285 | 2.9438 | 4.0409 | 1.7872 | 1.7916 | H7 | 1.0990 | 2.1285 | 2.9438 | 4.0409 | 1.7872 | 1.7916 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 139.000 | N2 | C1 | H5 | 108.107 | |
N2 | C1 | H6 | 110.660 | N2 | C1 | H7 | 110.660 | |
N2 | C3 | O4 | 171.177 | H5 | C1 | H6 | 109.091 | |
H5 | C1 | H7 | 109.091 | H6 | C1 | H7 | 109.195 |