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 | -132.334119 |
Energy at 298.15K | -132.336687 |
HF Energy | -131.878443 |
Nuclear repulsion energy | 59.466302 |
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' | 3596 | 3596 | 8.46 | |||
2 | A' | 3287 | 3287 | 5.39 | |||
3 | A' | 2177 | 2177 | 274.65 | |||
4 | A' | 1509 | 1509 | 0.87 | |||
5 | A' | 1190 | 1190 | 31.47 | |||
6 | A' | 1087 | 1087 | 185.59 | |||
7 | A' | 743 | 743 | 87.99 | |||
8 | A' | 457 | 457 | 19.91 | |||
9 | A" | 3388 | 3388 | 0.01 | |||
10 | A" | 1041 | 1041 | 0.03 | |||
11 | A" | 955 | 955 | 55.88 | |||
12 | A" | 415 | 415 | 0.02 |
A | B | C |
---|---|---|
6.73670 | 0.32150 | 0.31561 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.024 | -1.255 | 0.000 |
C2 | 0.000 | 0.058 | 0.000 |
N3 | -0.139 | 1.282 | 0.000 |
H4 | 0.044 | -1.796 | 0.929 |
H5 | 0.044 | -1.796 | -0.929 |
H6 | 0.739 | 1.794 | 0.000 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3130 | 2.5421 | 1.0756 | 1.0756 | 3.1317 | C2 | 1.3130 | 1.2319 | 2.0742 | 2.0742 | 1.8869 | N3 | 2.5421 | 1.2319 | 3.2203 | 3.2203 | 1.0161 | H4 | 1.0756 | 2.0742 | 3.2203 | 1.8588 | 3.7729 | H5 | 1.0756 | 2.0742 | 3.2203 | 1.8588 | 3.7729 | H6 | 3.1317 | 1.8869 | 1.0161 | 3.7729 | 3.7729 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 174.586 | C2 | C1 | H4 | 120.215 | |
C2 | C1 | H5 | 120.215 | C2 | N3 | H6 | 113.797 | |
H4 | C1 | H5 | 119.560 |