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 | -132.260827 |
Energy at 298.15K | -132.263456 |
HF Energy | -131.783625 |
Nuclear repulsion energy | 62.193482 |
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' | 3354 | 3243 | ||||
2 | A' | 3293 | 3184 | ||||
3 | A' | 1710 | 1653 | ||||
4 | A' | 1374 | 1329 | ||||
5 | A' | 1064 | 1029 | ||||
6 | A' | 864 | 835 | ||||
7 | A' | 510 | 493 | ||||
8 | A" | 3297 | 3188 | ||||
9 | A" | 1154 | 1115 | ||||
10 | A" | 950 | 918 | ||||
11 | A" | 682 | 659 | ||||
12 | A" | 520 | 503 |
A | B | C |
---|---|---|
1.01907 | 0.78637 | 0.46591 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.037 | 0.914 | 0.000 |
C2 | -0.037 | -0.482 | 0.651 |
C3 | -0.037 | -0.482 | -0.651 |
H4 | 0.956 | 1.215 | 0.000 |
H5 | -0.124 | -0.915 | 1.646 |
H6 | -0.124 | -0.915 | -1.646 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5406 | 1.5406 | 1.0384 | 2.4619 | 2.4619 | C2 | 1.5406 | 1.3028 | 2.0719 | 1.0880 | 2.3392 | C3 | 1.5406 | 1.3028 | 2.0719 | 2.3392 | 1.0880 | H4 | 1.0384 | 2.0719 | 2.0719 | 2.9006 | 2.9006 | H5 | 2.4619 | 1.0880 | 2.3392 | 2.9006 | 3.2916 | H6 | 2.4619 | 2.3392 | 1.0880 | 2.9006 | 3.2916 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 64.987 | N1 | C2 | H5 | 138.322 | |
N1 | C3 | C2 | 64.987 | N1 | C3 | H6 | 138.322 | |
C2 | N1 | C3 | 50.025 | C2 | N1 | H4 | 105.242 | |
C2 | C3 | H6 | 156.068 | C3 | N1 | H4 | 105.242 | |
C3 | C2 | H5 | 156.068 |