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 | -169.077685 |
Energy at 298.15K | -169.081388 |
HF Energy | -168.736183 |
Nuclear repulsion energy | 69.063051 |
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' | 3168 | 3168 | 11.12 | |||
2 | A' | 3062 | 3062 | 2.68 | |||
3 | A' | 1601 | 1601 | 12.66 | |||
4 | A' | 1527 | 1527 | 20.73 | |||
5 | A' | 1455 | 1455 | 18.97 | |||
6 | A' | 1180 | 1180 | 14.56 | |||
7 | A' | 873 | 873 | 9.58 | |||
8 | A' | 573 | 573 | 2.89 | |||
9 | A" | 3156 | 3156 | 7.01 | |||
10 | A" | 1527 | 1527 | 12.52 | |||
11 | A" | 1032 | 1032 | 2.71 | |||
12 | A" | 155 | 155 | 2.09 |
A | B | C |
---|---|---|
1.97747 | 0.36876 | 0.33030 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.974 | -0.567 | 0.000 |
N2 | 0.000 | 0.581 | 0.000 |
O3 | 1.187 | 0.221 | 0.000 |
H4 | -0.448 | -1.530 | 0.000 |
H5 | -1.604 | -0.454 | 0.891 |
H6 | -1.604 | -0.454 | -0.891 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5054 | 2.3001 | 1.0973 | 1.0976 | 1.0976 | N2 | 1.5054 | 1.2409 | 2.1584 | 2.1072 | 2.1072 | O3 | 2.3001 | 1.2409 | 2.3959 | 3.0071 | 3.0071 | H4 | 1.0973 | 2.1584 | 2.3959 | 1.8133 | 1.8133 | H5 | 1.0976 | 2.1072 | 3.0071 | 1.8133 | 1.7828 | H6 | 1.0976 | 2.1072 | 3.0071 | 1.8133 | 1.7828 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 113.411 | N2 | C1 | H4 | 111.084 | |
N2 | C1 | H5 | 107.063 | N2 | C1 | H6 | 107.063 | |
H4 | C1 | H5 | 111.408 | H4 | C1 | H6 | 111.408 | |
H5 | C1 | H6 | 108.609 |