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 | -189.766783 |
Energy at 298.15K | -189.770505 |
HF Energy | -189.250113 |
Nuclear repulsion energy | 75.511139 |
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' | 3193 | 3050 | 10.33 | |||
2 | A' | 3079 | 2941 | 18.59 | |||
3 | A' | 1525 | 1457 | 14.12 | |||
4 | A' | 1497 | 1429 | 0.41 | |||
5 | A' | 1261 | 1204 | 74.17 | |||
6 | A' | 1229 | 1174 | 9.61 | |||
7 | A' | 996 | 951 | 17.88 | |||
8 | A' | 521 | 498 | 6.43 | |||
9 | A" | 3179 | 3036 | 18.54 | |||
10 | A" | 1511 | 1443 | 9.10 | |||
11 | A" | 1182 | 1129 | 0.92 | |||
12 | A" | 163 | 156 | 0.51 |
A | B | C |
---|---|---|
1.76898 | 0.38582 | 0.33738 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.985 | -0.483 | 0.000 |
O2 | 0.000 | 0.565 | 0.000 |
O3 | -1.199 | 0.068 | 0.000 |
H4 | 1.950 | 0.026 | 0.000 |
H5 | 0.864 | -1.091 | 0.899 |
H6 | 0.864 | -1.091 | -0.899 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4384 | 2.2524 | 1.0909 | 1.0918 | 1.0918 | O2 | 1.4384 | 1.2977 | 2.0229 | 2.0729 | 2.0729 | O3 | 2.2524 | 1.2977 | 3.1489 | 2.5311 | 2.5311 | H4 | 1.0909 | 2.0229 | 3.1489 | 1.7986 | 1.7986 | H5 | 1.0918 | 2.0729 | 2.5311 | 1.7986 | 1.7973 | H6 | 1.0918 | 2.0729 | 2.5311 | 1.7986 | 1.7973 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 110.712 | O2 | C1 | H4 | 105.396 | |
O2 | C1 | H5 | 109.260 | O2 | C1 | H6 | 109.260 | |
H4 | C1 | H5 | 110.983 | H4 | C1 | H6 | 110.983 | |
H5 | C1 | H6 | 110.795 |