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 | -32.730133 |
Energy at 298.15K | -32.733749 |
HF Energy | -32.417524 |
Nuclear repulsion energy | 37.993923 |
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' | 3163 | 3057 | 29.74 | |||
2 | A' | 3031 | 2929 | 16.21 | |||
3 | A' | 1496 | 1446 | 18.04 | |||
4 | A' | 1436 | 1388 | 6.36 | |||
5 | A' | 1317 | 1273 | 9.84 | |||
6 | A' | 1141 | 1102 | 14.29 | |||
7 | A' | 866 | 837 | 11.48 | |||
8 | A' | 533 | 515 | 2.08 | |||
9 | A" | 3159 | 3053 | 26.18 | |||
10 | A" | 1490 | 1440 | 13.67 | |||
11 | A" | 1009 | 975 | 3.18 | |||
12 | A" | 136 | 131 | 2.13 |
A | B | C |
---|---|---|
1.81264 | 0.35116 | 0.31202 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.017 | -0.539 | 0.000 |
N2 | 0.000 | 0.608 | 0.000 |
O3 | 1.239 | 0.164 | 0.000 |
H4 | -0.511 | -1.526 | 0.000 |
H5 | -1.649 | -0.406 | 0.902 |
H6 | -1.649 | -0.406 | -0.902 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5326 | 2.3626 | 1.1093 | 1.1090 | 1.1090 | N2 | 1.5326 | 1.3159 | 2.1943 | 2.1355 | 2.1355 | O3 | 2.3626 | 1.3159 | 2.4328 | 3.0782 | 3.0782 | H4 | 1.1093 | 2.1943 | 2.4328 | 1.8331 | 1.8331 | H5 | 1.1090 | 2.1355 | 3.0782 | 1.8331 | 1.8037 | H6 | 1.1090 | 2.1355 | 3.0782 | 1.8331 | 1.8037 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 111.854 | N2 | C1 | H4 | 111.308 | |
N2 | C1 | H5 | 106.783 | N2 | C1 | H6 | 106.783 | |
H4 | C1 | H5 | 111.458 | H4 | C1 | H6 | 111.458 | |
H5 | C1 | H6 | 108.820 |