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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -190.136992 |
Energy at 298.15K | -190.142288 |
HF Energy | -189.817909 |
Nuclear repulsion energy | 79.996726 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3771 | 3527 | 12.61 | |||
2 | A | 3141 | 2937 | 45.90 | |||
3 | A | 1607 | 1503 | 0.83 | |||
4 | A | 1431 | 1338 | 4.30 | |||
5 | A | 1233 | 1154 | 1.30 | |||
6 | A | 1028 | 961 | 128.69 | |||
7 | A | 567 | 530 | 179.28 | |||
8 | A | 427 | 400 | 42.83 | |||
9 | B | 3768 | 3524 | 20.20 | |||
10 | B | 3201 | 2994 | 46.49 | |||
11 | B | 1494 | 1397 | 51.63 | |||
12 | B | 1414 | 1322 | 32.22 | |||
13 | B | 1081 | 1011 | 211.62 | |||
14 | B | 1023 | 956 | 45.42 | |||
15 | B | 405 | 379 | 268.52 |
A | B | C |
---|---|---|
1.35346 | 0.32619 | 0.28830 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.547 |
O2 | 0.000 | 1.194 | -0.251 |
O3 | 0.000 | -1.194 | -0.251 |
H4 | -0.894 | -0.082 | 1.167 |
H5 | 0.894 | 0.082 | 1.167 |
H6 | -0.802 | 1.249 | -0.796 |
H7 | 0.802 | -1.249 | -0.796 |
C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4364 | 1.4364 | 1.0913 | 1.0913 | 2.0016 | 2.0016 | O2 | 1.4364 | 2.3882 | 2.1069 | 2.0124 | 0.9711 | 2.6283 | O3 | 1.4364 | 2.3882 | 2.0124 | 2.1069 | 2.6283 | 0.9711 | H4 | 1.0913 | 2.1069 | 2.0124 | 1.7955 | 2.3733 | 2.8450 | H5 | 1.0913 | 2.0124 | 2.1069 | 1.7955 | 2.8450 | 2.3733 | H6 | 2.0016 | 0.9711 | 2.6283 | 2.3733 | 2.8450 | 2.9686 | H7 | 2.0016 | 2.6283 | 0.9711 | 2.8450 | 2.3733 | 2.9686 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 111.008 | C1 | O3 | H7 | 111.008 | |
O2 | C1 | O3 | 112.472 | O2 | C1 | H4 | 112.213 | |
O2 | C1 | H5 | 104.705 | O3 | C1 | H4 | 104.705 | |
O3 | C1 | H5 | 112.213 | H4 | C1 | H5 | 110.711 |