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 | -190.297725 |
Energy at 298.15K | -190.301342 |
HF Energy | -190.297725 |
Nuclear repulsion energy | 74.832311 |
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' | 3150 | 3048 | 7.45 | |||
2 | A' | 3050 | 2951 | 14.41 | |||
3 | A' | 1483 | 1435 | 9.55 | |||
4 | A' | 1442 | 1395 | 1.58 | |||
5 | A' | 1216 | 1176 | 9.60 | |||
6 | A' | 1149 | 1112 | 2.09 | |||
7 | A' | 912 | 882 | 13.08 | |||
8 | A' | 490 | 474 | 6.47 | |||
9 | A" | 3137 | 3036 | 10.15 | |||
10 | A" | 1473 | 1425 | 10.34 | |||
11 | A" | 1127 | 1091 | 0.81 | |||
12 | A" | 133 | 129 | 0.08 |
A | B | C |
---|---|---|
1.76566 | 0.37632 | 0.32982 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.003 | -0.474 | 0.000 |
O2 | 0.000 | 0.555 | 0.000 |
O3 | -1.221 | 0.068 | 0.000 |
H4 | 1.964 | 0.036 | 0.000 |
H5 | 0.894 | -1.086 | 0.894 |
H6 | 0.894 | -1.086 | -0.894 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4373 | 2.2897 | 1.0882 | 1.0886 | 1.0886 | O2 | 1.4373 | 1.3148 | 2.0316 | 2.0716 | 2.0716 | O3 | 2.2897 | 1.3148 | 3.1858 | 2.5703 | 2.5703 | H4 | 1.0882 | 2.0316 | 3.1858 | 1.7900 | 1.7900 | H5 | 1.0886 | 2.0716 | 2.5703 | 1.7900 | 1.7874 | H6 | 1.0886 | 2.0716 | 2.5703 | 1.7900 | 1.7874 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 112.533 | O2 | C1 | H4 | 106.288 | |
O2 | C1 | H5 | 109.426 | O2 | C1 | H6 | 109.426 | |
H4 | C1 | H5 | 110.625 | H4 | C1 | H6 | 110.625 | |
H5 | C1 | H6 | 110.357 |