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 | -132.438922 |
Energy at 298.15K | -132.441465 |
HF Energy | -131.924138 |
Nuclear repulsion energy | 59.495039 |
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' | 3523 | 3345 | 33.24 | |||
2 | A' | 3216 | 3054 | 12.33 | |||
3 | A' | 2107 | 2001 | 309.43 | |||
4 | A' | 1443 | 1370 | 4.86 | |||
5 | A' | 1146 | 1089 | 11.74 | |||
6 | A' | 1010 | 959 | 223.51 | |||
7 | A' | 695 | 660 | 92.88 | |||
8 | A' | 480 | 456 | 25.12 | |||
9 | A" | 3318 | 3150 | 2.54 | |||
10 | A" | 1000 | 949 | 0.09 | |||
11 | A" | 906 | 860 | 50.26 | |||
12 | A" | 412 | 391 | 0.43 |
A | B | C |
---|---|---|
6.72281 | 0.32214 | 0.31601 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.163 | -1.245 | 0.000 |
C2 | 0.000 | 0.059 | 0.000 |
N3 | -0.282 | 1.255 | 0.000 |
H4 | 0.238 | -1.775 | 0.935 |
H5 | 0.238 | -1.775 | -0.935 |
H6 | 0.518 | 1.884 | 0.000 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3135 | 2.5387 | 1.0773 | 1.0773 | 3.1485 | C2 | 1.3135 | 1.2289 | 2.0718 | 2.0718 | 1.8972 | N3 | 2.5387 | 1.2289 | 3.2129 | 3.2129 | 1.0173 | H4 | 1.0773 | 2.0718 | 3.2129 | 1.8697 | 3.7865 | H5 | 1.0773 | 2.0718 | 3.2129 | 1.8697 | 3.7865 | H6 | 3.1485 | 1.8972 | 1.0173 | 3.7865 | 3.7865 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 173.873 | C2 | C1 | H4 | 119.797 | |
C2 | C1 | H5 | 119.797 | C2 | N3 | H6 | 114.937 | |
H4 | C1 | H5 | 120.396 |