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 | -169.348812 |
Energy at 298.15K | -169.352684 |
HF Energy | -168.836078 |
Nuclear repulsion energy |
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' | 3730 | 3578 | ||||
2 | A' | 3266 | 3133 | ||||
3 | A' | 3144 | 3016 | ||||
4 | A' | 1693 | 1624 | ||||
5 | A' | 1473 | 1413 | ||||
6 | A' | 1366 | 1311 | ||||
7 | A' | 1196 | 1147 | ||||
8 | A' | 908 | 871 | ||||
9 | A' | 528 | 506 | ||||
10 | A" | 946 | 907 | ||||
11 | A" | 786 | 754 | ||||
12 | A" | 409 | 392 |
A | B | C |
---|---|---|
2.19297 | 0.39195 | 0.33252 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.144 | -0.035 | 0.000 |
N2 | 0.000 | 0.555 | 0.000 |
O3 | -1.038 | -0.414 | 0.000 |
H4 | 1.250 | -1.122 | 0.000 |
H5 | 2.022 | 0.607 | 0.000 |
H6 | -1.836 | 0.146 | 0.000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2871 | 2.2144 | 1.0921 | 1.0873 | 2.9852 | N2 | 1.2871 | 1.4194 | 2.0914 | 2.0225 | 1.8807 | O3 | 2.2144 | 1.4194 | 2.3949 | 3.2252 | 0.9746 | H4 | 1.0921 | 2.0914 | 2.3949 | 1.8930 | 3.3360 | H5 | 1.0873 | 2.0225 | 3.2252 | 1.8930 | 3.8850 | H6 | 2.9852 | 1.8807 | 0.9746 | 3.3360 | 3.8850 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 109.707 | N2 | C1 | H4 | 122.839 | |
N2 | C1 | H5 | 116.567 | N2 | O3 | H6 | 101.942 | |
H4 | C1 | H5 | 120.594 |