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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -228.969665 |
Energy at 298.15K | -228.975731 |
HF Energy | -228.298423 |
Nuclear repulsion energy | 124.661096 |
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' | 3189 | 3189 | ||||
2 | A' | 3118 | 3118 | ||||
3 | A' | 3094 | 3094 | ||||
4 | A' | 1536 | 1536 | ||||
5 | A' | 1524 | 1524 | ||||
6 | A' | 1449 | 1449 | ||||
7 | A' | 1404 | 1404 | ||||
8 | A' | 1249 | 1249 | ||||
9 | A' | 1167 | 1167 | ||||
10 | A' | 1069 | 1069 | ||||
11 | A' | 886 | 886 | ||||
12 | A' | 524 | 524 | ||||
13 | A' | 320 | 320 | ||||
14 | A" | 3200 | 3200 | ||||
15 | A" | 3179 | 3179 | ||||
16 | A" | 1505 | 1505 | ||||
17 | A" | 1309 | 1309 | ||||
18 | A" | 1185 | 1185 | ||||
19 | A" | 824 | 824 | ||||
20 | A" | 263 | 263 | ||||
21 | A" | 77 | 77 |
A | B | C |
---|---|---|
1.11818 | 0.14955 | 0.13885 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.497 | 0.891 | 0.000 |
C2 | 0.000 | 0.676 | 0.000 |
O3 | -0.221 | -0.760 | 0.000 |
O4 | -1.483 | -1.042 | 0.000 |
H5 | 1.712 | 1.962 | 0.000 |
H6 | 1.949 | 0.444 | 0.888 |
H7 | 1.949 | 0.444 | -0.888 |
H8 | -0.481 | 1.082 | -0.892 |
H9 | -0.481 | 1.082 | 0.892 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5124 | 2.3830 | 3.5514 | 1.0928 | 1.0919 | 1.0919 | 2.1788 | 2.1788 | C2 | 1.5124 | 1.4536 | 2.2692 | 2.1412 | 2.1545 | 2.1545 | 1.0919 | 1.0919 | O3 | 2.3830 | 1.4536 | 1.2923 | 3.3391 | 2.6364 | 2.6364 | 2.0635 | 2.0635 | O4 | 3.5514 | 2.2692 | 1.2923 | 4.3851 | 3.8437 | 3.8437 | 2.5116 | 2.5116 | H5 | 1.0928 | 2.1412 | 3.3391 | 4.3851 | 1.7745 | 1.7745 | 2.5263 | 2.5263 | H6 | 1.0919 | 2.1545 | 2.6364 | 3.8437 | 1.7745 | 1.7763 | 3.0796 | 2.5130 | H7 | 1.0919 | 2.1545 | 2.6364 | 3.8437 | 1.7745 | 1.7763 | 2.5130 | 3.0796 | H8 | 2.1788 | 1.0919 | 2.0635 | 2.5116 | 2.5263 | 3.0796 | 2.5130 | 1.7842 | H9 | 2.1788 | 1.0919 | 2.0635 | 2.5116 | 2.5263 | 2.5130 | 3.0796 | 1.7842 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 106.902 | C1 | C2 | H8 | 112.570 | |
C1 | C2 | H9 | 112.570 | C2 | C1 | H5 | 109.494 | |
C2 | C1 | H6 | 110.603 | C2 | C1 | H7 | 110.603 | |
C2 | O3 | O4 | 111.328 | O3 | C2 | H8 | 107.469 | |
O3 | C2 | H9 | 107.469 | H5 | C1 | H6 | 108.621 | |
H5 | C1 | H7 | 108.621 | H6 | C1 | H7 | 108.849 | |
H8 | C2 | H9 | 109.570 |