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 | -189.705590 |
Energy at 298.15K | -189.709352 |
HF Energy | -189.199659 |
Nuclear repulsion energy | 74.206183 |
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 | 3059 | ||||
2 | A' | 3079 | 2953 | ||||
3 | A' | 1525 | 1463 | ||||
4 | A' | 1476 | 1416 | ||||
5 | A' | 1215 | 1165 | ||||
6 | A' | 1135 | 1089 | ||||
7 | A' | 941 | 903 | ||||
8 | A' | 493 | 473 | ||||
9 | A" | 3182 | 3052 | ||||
10 | A" | 1519 | 1457 | ||||
11 | A" | 1165 | 1117 | ||||
12 | A" | 229 | 220 |
A | B | C |
---|---|---|
1.67560 | 0.37658 | 0.32700 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.007 | -0.466 | 0.000 |
O2 | 0.000 | 0.583 | 0.000 |
O3 | -1.223 | 0.028 | 0.000 |
H4 | 1.967 | 0.059 | 0.000 |
H5 | 0.888 | -1.075 | 0.901 |
H6 | 0.888 | -1.075 | -0.901 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4534 | 2.2834 | 1.0941 | 1.0943 | 1.0943 | O2 | 1.4534 | 1.3425 | 2.0350 | 2.0853 | 2.0853 | O3 | 2.2834 | 1.3425 | 3.1894 | 2.5463 | 2.5463 | H4 | 1.0941 | 2.0350 | 3.1894 | 1.8063 | 1.8063 | H5 | 1.0943 | 2.0853 | 2.5463 | 1.8063 | 1.8020 | H6 | 1.0943 | 2.0853 | 2.5463 | 1.8063 | 1.8020 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 109.449 | O2 | C1 | H4 | 105.158 | |
O2 | C1 | H5 | 109.058 | O2 | C1 | H6 | 109.058 | |
H4 | C1 | H5 | 111.259 | H4 | C1 | H6 | 111.259 | |
H5 | C1 | H6 | 110.851 |