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 | -132.346804 |
Energy at 298.15K | -132.349033 |
HF Energy | -131.885635 |
Nuclear repulsion energy | 59.197691 |
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' | 3586 | 3425 | 12.82 | |||
2 | A' | 3514 | 3356 | 74.54 | |||
3 | A' | 2266 | 2164 | 73.47 | |||
4 | A' | 1664 | 1589 | 29.15 | |||
5 | A' | 1069 | 1021 | 9.64 | |||
6 | A' | 761 | 727 | 219.95 | |||
7 | A' | 548 | 523 | 84.23 | |||
8 | A' | 409 | 391 | 8.30 | |||
9 | A" | 3675 | 3510 | 22.14 | |||
10 | A" | 1238 | 1183 | 0.37 | |||
11 | A" | 695 | 663 | 37.03 | |||
12 | A" | 356 | 340 | 4.47 |
A | B | C |
---|---|---|
9.94971 | 0.30874 | 0.30278 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.051 | 1.369 | 0.000 |
C2 | 0.000 | 0.164 | 0.000 |
N3 | 0.134 | -1.199 | 0.000 |
H4 | -0.108 | 2.432 | 0.000 |
H5 | -0.264 | -1.620 | 0.829 |
H6 | -0.264 | -1.620 | -0.829 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2069 | 2.5747 | 1.0637 | 3.1093 | 3.1093 | C2 | 1.2069 | 1.3689 | 2.2705 | 1.9842 | 1.9842 | N3 | 2.5747 | 1.3689 | 3.6383 | 1.0114 | 1.0114 | H4 | 1.0637 | 2.2705 | 3.6383 | 4.1382 | 4.1382 | H5 | 3.1093 | 1.9842 | 1.0114 | 4.1382 | 1.6577 | H6 | 3.1093 | 1.9842 | 1.0114 | 4.1382 | 1.6577 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 176.776 | C2 | C1 | H4 | 179.302 | |
C2 | N3 | H5 | 112.069 | C2 | N3 | H6 | 112.069 | |
H5 | N3 | H6 | 110.071 |