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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -189.238071 |
Energy at 298.15K | -189.240938 |
HF Energy | -188.647429 |
Nuclear repulsion energy | 73.203601 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3135 | 2969 | 31.24 | |||
2 | A1 | 1590 | 1506 | 3.13 | |||
3 | A1 | 1317 | 1248 | 35.59 | |||
4 | A1 | 775 | 734 | 1.35 | |||
5 | A2 | 1046 | 991 | 0.00 | |||
6 | B1 | 3245 | 3073 | 34.99 | |||
7 | B1 | 1210 | 1146 | 9.57 | |||
8 | B2 | 1290 | 1222 | 0.43 | |||
9 | B2 | 958 | 908 | 28.14 |
A | B | C |
---|---|---|
0.96930 | 0.84268 | 0.49696 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.728 |
H2 | 0.928 | 0.000 | 1.296 |
H3 | -0.928 | 0.000 | 1.296 |
O4 | 0.000 | 0.756 | -0.435 |
O5 | 0.000 | -0.756 | -0.435 |
C1 | H2 | H3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.0881 | 1.0881 | 1.3870 | 1.3870 | H2 | 1.0881 | 1.8569 | 2.1042 | 2.1042 | H3 | 1.0881 | 1.8569 | 2.1042 | 2.1042 | O4 | 1.3870 | 2.1042 | 2.1042 | 1.5113 | O5 | 1.3870 | 2.1042 | 2.1042 | 1.5113 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | O5 | 56.988 | C1 | O5 | O4 | 56.988 | |
H2 | C1 | H3 | 117.136 | H2 | C1 | O4 | 115.931 | |
H2 | C1 | O5 | 115.931 | H3 | C1 | O4 | 115.931 | |
H3 | C1 | O5 | 115.931 | O4 | C1 | O5 | 66.025 |