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 | -340.495963 |
Energy at 298.15K | |
HF Energy | -339.416770 |
Nuclear repulsion energy | 230.537907 |
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 | 3367 | 3367 | 0.00 | |||
2 | A1 | 2013 | 2013 | 703.83 | |||
3 | A1 | 1716 | 1716 | 2.26 | |||
4 | A1 | 1237 | 1237 | 190.67 | |||
5 | A1 | 1154 | 1154 | 7.48 | |||
6 | A1 | 945 | 945 | 28.33 | |||
7 | A1 | 765 | 765 | 4.50 | |||
8 | A2 | 802 | 802 | 0.00 | |||
9 | A2 | 571 | 571 | 0.00 | |||
10 | B1 | 814 | 814 | 9.89 | |||
11 | B1 | 726 | 726 | 89.51 | |||
12 | B1 | 237 | 237 | 1.46 | |||
13 | B2 | 3341 | 3341 | 9.01 | |||
14 | B2 | 1416 | 1416 | 51.65 | |||
15 | B2 | 1145 | 1145 | 140.68 | |||
16 | B2 | 1123 | 1123 | 0.01 | |||
17 | B2 | 931 | 931 | 1.17 | |||
18 | B2 | 551 | 551 | 0.07 |
A | B | C |
---|---|---|
0.31506 | 0.14137 | 0.09758 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.778 |
O2 | 0.000 | 0.000 | 1.957 |
O3 | 0.000 | 1.102 | -0.016 |
O4 | 0.000 | -1.102 | -0.016 |
C5 | 0.000 | 0.665 | -1.323 |
C6 | 0.000 | -0.665 | -1.323 |
H7 | 0.000 | 1.411 | -2.099 |
H8 | 0.000 | -1.411 | -2.099 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1792 | 1.3586 | 1.3586 | 2.2040 | 2.2040 | 3.2043 | 3.2043 | O2 | 1.1792 | 2.2604 | 2.2604 | 3.3472 | 3.3472 | 4.2946 | 4.2946 | O3 | 1.3586 | 2.2604 | 2.2045 | 1.3780 | 2.1983 | 2.1055 | 3.2639 | O4 | 1.3586 | 2.2604 | 2.2045 | 2.1983 | 1.3780 | 3.2639 | 2.1055 | C5 | 2.2040 | 3.3472 | 1.3780 | 2.1983 | 1.3309 | 1.0758 | 2.2164 | C6 | 2.2040 | 3.3472 | 2.1983 | 1.3780 | 1.3309 | 2.2164 | 1.0758 | H7 | 3.2043 | 4.2946 | 2.1055 | 3.2639 | 1.0758 | 2.2164 | 2.8213 | H8 | 3.2043 | 4.2946 | 3.2639 | 2.1055 | 2.2164 | 1.0758 | 2.8213 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.294 | C1 | O4 | C6 | 107.294 | |
O2 | C1 | O3 | 125.776 | O2 | C1 | O4 | 125.776 | |
O3 | C1 | O4 | 108.449 | O3 | C5 | C6 | 108.481 | |
O3 | C5 | H7 | 117.676 | O4 | C6 | C5 | 108.481 | |
O4 | C6 | H8 | 117.676 | C5 | C6 | H8 | 133.843 | |
C6 | C5 | H7 | 133.843 |