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 | -264.664160 |
Energy at 298.15K | -264.667889 |
HF Energy | -263.758564 |
Nuclear repulsion energy | 122.939177 |
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 | 3811 | 3693 | ||||
2 | A1 | 1830 | 1774 | ||||
3 | A1 | 1294 | 1254 | ||||
4 | A1 | 965 | 935 | ||||
5 | A1 | 541 | 524 | ||||
6 | A2 | 528 | 512 | ||||
7 | B1 | 792 | 768 | ||||
8 | B1 | 601 | 583 | ||||
9 | B2 | 3808 | 3691 | ||||
10 | B2 | 1474 | 1429 | ||||
11 | B2 | 1162 | 1126 | ||||
12 | B2 | 594 | 575 |
A | B | C |
---|---|---|
0.39475 | 0.37633 | 0.19266 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.102 |
O2 | 0.000 | 0.000 | 1.312 |
O3 | 0.000 | 1.090 | -0.685 |
O4 | 0.000 | -1.090 | -0.685 |
H5 | 0.000 | 1.839 | -0.076 |
H6 | 0.000 | -1.839 | -0.076 |
C1 | O2 | O3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2102 | 1.3443 | 1.3443 | 1.8478 | 1.8478 | O2 | 1.2102 | 2.2754 | 2.2754 | 2.3043 | 2.3043 | O3 | 1.3443 | 2.2754 | 2.1791 | 0.9661 | 2.9915 | O4 | 1.3443 | 2.2754 | 2.1791 | 2.9915 | 0.9661 | H5 | 1.8478 | 2.3043 | 0.9661 | 2.9915 | 3.6784 | H6 | 1.8478 | 2.3043 | 2.9915 | 0.9661 | 3.6784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H5 | 105.036 | C1 | O4 | H6 | 105.036 | |
O2 | C1 | O3 | 125.856 | O2 | C1 | O4 | 125.856 | |
O3 | C1 | O4 | 108.289 |