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 | -115.420867 |
Energy at 298.15K | -115.425069 |
HF Energy | -115.062617 |
Nuclear repulsion energy | 40.303563 |
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' | 3854 | 3690 | 9.13 | |||
2 | A' | 3139 | 3005 | 34.23 | |||
3 | A' | 3004 | 2876 | 57.50 | |||
4 | A' | 1544 | 1478 | 3.93 | |||
5 | A' | 1520 | 1455 | 4.95 | |||
6 | A' | 1426 | 1366 | 34.05 | |||
7 | A' | 1107 | 1060 | 9.37 | |||
8 | A' | 1094 | 1048 | 106.20 | |||
9 | A" | 3057 | 2926 | 77.10 | |||
10 | A" | 1528 | 1463 | 2.95 | |||
11 | A" | 1193 | 1143 | 1.01 | |||
12 | A" | 361 | 346 | 145.86 |
A | B | C |
---|---|---|
4.25648 | 0.82862 | 0.79968 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.047 | 0.662 | 0.000 |
O2 | -0.047 | -0.756 | 0.000 |
H3 | -1.093 | 0.975 | 0.000 |
H4 | 0.440 | 1.078 | 0.894 |
H5 | 0.440 | 1.078 | -0.894 |
H6 | 0.865 | -1.054 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4178 | 1.0925 | 1.1000 | 1.1000 | 1.9426 | O2 | 1.4178 | 2.0231 | 2.0975 | 2.0975 | 0.9587 | H3 | 1.0925 | 2.0231 | 1.7781 | 1.7781 | 2.8197 | H4 | 1.1000 | 2.0975 | 1.7781 | 1.7886 | 2.3502 | H5 | 1.1000 | 2.0975 | 1.7781 | 1.7886 | 2.3502 | H6 | 1.9426 | 0.9587 | 2.8197 | 2.3502 | 2.3502 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 108.102 | O2 | C1 | H3 | 106.684 | |
O2 | C1 | H4 | 112.221 | O2 | C1 | H5 | 112.221 | |
H3 | C1 | H4 | 108.390 | H3 | C1 | H5 | 108.390 | |
H4 | C1 | H5 | 108.785 |
Electronic state