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 | -264.298636 |
Energy at 298.15K | -264.302423 |
HF Energy | -263.644529 |
Nuclear repulsion energy | 123.270475 |
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 | 3812 | 3578 | 17.45 | |||
2 | A1 | 1943 | 1823 | 529.17 | |||
3 | A1 | 1356 | 1273 | 40.30 | |||
4 | A1 | 1022 | 960 | 14.24 | |||
5 | A1 | 558 | 524 | 6.51 | |||
6 | A2 | 552 | 518 | 0.00 | |||
7 | B1 | 812 | 762 | 86.74 | |||
8 | B1 | 625 | 586 | 245.68 | |||
9 | B2 | 3810 | 3576 | 173.77 | |||
10 | B2 | 1552 | 1456 | 157.84 | |||
11 | B2 | 1229 | 1153 | 446.42 | |||
12 | B2 | 617 | 579 | 60.81 |
A | B | C |
---|---|---|
0.39952 | 0.37680 | 0.19391 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.099 |
O2 | 0.000 | 0.000 | 1.306 |
O3 | 0.000 | 1.088 | -0.680 |
O4 | 0.000 | -1.088 | -0.680 |
H5 | 0.000 | 1.850 | -0.077 |
H6 | 0.000 | -1.850 | -0.077 |
C1 | O2 | O3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2066 | 1.3379 | 1.3379 | 1.8580 | 1.8580 | O2 | 1.2066 | 2.2641 | 2.2641 | 2.3095 | 2.3095 | O3 | 1.3379 | 2.2641 | 2.1753 | 0.9716 | 2.9985 | O4 | 1.3379 | 2.2641 | 2.1753 | 2.9985 | 0.9716 | H5 | 1.8580 | 2.3095 | 0.9716 | 2.9985 | 3.6992 | H6 | 1.8580 | 2.3095 | 2.9985 | 0.9716 | 3.6992 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H5 | 106.032 | C1 | O4 | H6 | 106.032 | |
O2 | C1 | O3 | 125.617 | O2 | C1 | O4 | 125.617 | |
O3 | C1 | O4 | 108.766 |