Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -151.720058 |
Energy at 298.15K | -151.722314 |
HF Energy | -151.437500 |
Nuclear repulsion energy | 61.997392 |
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' | 3181 | 2972 | 6.68 | |||
2 | A' | 3100 | 2897 | 3.37 | |||
3 | A' | 2079 | 1942 | 336.32 | |||
4 | A' | 1567 | 1464 | 21.91 | |||
5 | A' | 1464 | 1368 | 22.43 | |||
6 | A' | 1100 | 1028 | 21.94 | |||
7 | A' | 800 | 747 | 5.30 | |||
8 | A' | 452 | 422 | 4.50 | |||
9 | A" | 3184 | 2975 | 2.16 | |||
10 | A" | 1571 | 1468 | 15.01 | |||
11 | A" | 1029 | 961 | 0.22 | |||
12 | A" | 108 | 101 | 1.30 |
A | B | C |
---|---|---|
2.86465 | 0.31722 | 0.30173 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.985 | -0.689 | 0.000 |
C2 | 0.000 | 0.490 | 0.000 |
O3 | 1.201 | 0.507 | 0.000 |
H4 | -0.459 | -1.648 | 0.000 |
H5 | -1.620 | -0.606 | 0.885 |
H6 | -1.620 | -0.606 | -0.885 |
C1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5358 | 2.4915 | 1.0936 | 1.0925 | 1.0925 | C2 | 1.5358 | 1.2012 | 2.1861 | 2.1466 | 2.1466 | O3 | 2.4915 | 1.2012 | 2.7198 | 3.1590 | 3.1590 | H4 | 1.0936 | 2.1861 | 2.7198 | 1.7935 | 1.7935 | H5 | 1.0925 | 2.1466 | 3.1590 | 1.7935 | 1.7701 | H6 | 1.0925 | 2.1466 | 3.1590 | 1.7935 | 1.7701 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 130.697 | C2 | C1 | H4 | 111.380 | |
C2 | C1 | H5 | 108.333 | C2 | C1 | H6 | 108.333 | |
H4 | C1 | H5 | 110.248 | H4 | C1 | H6 | 110.248 | |
H5 | C1 | H6 | 108.209 |
Electronic state