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 | -264.656161 |
Energy at 298.15K | -264.659911 |
HF Energy | -263.759830 |
Nuclear repulsion energy | 123.321782 |
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 | 3830 | 3733 | ||||
2 | A1 | 1860 | 1813 | ||||
3 | A1 | 1309 | 1276 | ||||
4 | A1 | 983 | 958 | ||||
5 | A1 | 547 | 533 | ||||
6 | A2 | 529 | 515 | ||||
7 | B1 | 806 | 786 | ||||
8 | B1 | 601 | 586 | ||||
9 | B2 | 3827 | 3730 | ||||
10 | B2 | 1493 | 1455 | ||||
11 | B2 | 1179 | 1149 | ||||
12 | B2 | 603 | 588 |
A | B | C |
---|---|---|
0.39886 | 0.37726 | 0.19388 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.101 |
O2 | 0.000 | 0.000 | 1.306 |
O3 | 0.000 | 1.088 | -0.681 |
O4 | 0.000 | -1.088 | -0.681 |
H5 | 0.000 | 1.838 | -0.074 |
H6 | 0.000 | -1.838 | -0.074 |
C1 | O2 | O3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2052 | 1.3400 | 1.3400 | 1.8463 | 1.8463 | O2 | 1.2052 | 2.2657 | 2.2657 | 2.2986 | 2.2986 | O3 | 1.3400 | 2.2657 | 2.1762 | 0.9647 | 2.9884 | O4 | 1.3400 | 2.2657 | 2.1762 | 2.9884 | 0.9647 | H5 | 1.8463 | 2.2986 | 0.9647 | 2.9884 | 3.6759 | H6 | 1.8463 | 2.2986 | 2.9884 | 0.9647 | 3.6759 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H5 | 105.302 | C1 | O4 | H6 | 105.302 | |
O2 | C1 | O3 | 125.709 | O2 | C1 | O4 | 125.709 | |
O3 | C1 | O4 | 108.582 |