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 | -190.353558 |
Energy at 298.15K | -190.358910 |
HF Energy | -189.899704 |
Nuclear repulsion energy | 81.864695 |
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 | 3897 | 3599 | 27.05 | |||
2 | A | 3163 | 2922 | 60.17 | |||
3 | A | 1628 | 1504 | 1.96 | |||
4 | A | 1467 | 1355 | 5.49 | |||
5 | A | 1271 | 1174 | 0.49 | |||
6 | A | 1117 | 1032 | 122.13 | |||
7 | A | 599 | 553 | 109.05 | |||
8 | A | 425 | 393 | 45.98 | |||
9 | B | 3893 | 3596 | 44.99 | |||
10 | B | 3218 | 2973 | 61.27 | |||
11 | B | 1532 | 1415 | 98.37 | |||
12 | B | 1448 | 1337 | 33.06 | |||
13 | B | 1184 | 1094 | 220.62 | |||
14 | B | 1062 | 981 | 28.31 | |||
15 | B | 414 | 383 | 217.65 |
A | B | C |
---|---|---|
1.39429 | 0.34594 | 0.30530 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.532 |
O2 | 0.000 | 1.162 | -0.246 |
O3 | 0.000 | -1.162 | -0.246 |
H4 | -0.888 | -0.073 | 1.161 |
H5 | 0.888 | 0.073 | 1.161 |
H6 | -0.797 | 1.147 | -0.787 |
H7 | 0.797 | -1.147 | -0.787 |
C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3985 | 1.3985 | 1.0902 | 1.0902 | 1.9217 | 1.9217 | O2 | 1.3985 | 2.3241 | 2.0718 | 1.9883 | 0.9639 | 2.5023 | O3 | 1.3985 | 2.3241 | 1.9883 | 2.0718 | 2.5023 | 0.9639 | H4 | 1.0902 | 2.0718 | 1.9883 | 1.7814 | 2.3005 | 2.7909 | H5 | 1.0902 | 1.9883 | 2.0718 | 1.7814 | 2.7909 | 2.3005 | H6 | 1.9217 | 0.9639 | 2.5023 | 2.3005 | 2.7909 | 2.7944 | H7 | 1.9217 | 2.5023 | 0.9639 | 2.7909 | 2.3005 | 2.7944 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.442 | C1 | O3 | H7 | 107.442 | |
O2 | C1 | O3 | 112.383 | O2 | C1 | H4 | 112.114 | |
O2 | C1 | H5 | 105.382 | O3 | C1 | H4 | 105.382 | |
O3 | C1 | H5 | 112.114 | H4 | C1 | H5 | 109.572 |