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 | -190.580824 |
Energy at 298.15K | -190.586149 |
HF Energy | -189.983650 |
Nuclear repulsion energy | 81.414086 |
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 | 3825 | 3684 | ||||
2 | A | 3067 | 2954 | ||||
3 | A | 1551 | 1494 | ||||
4 | A | 1424 | 1372 | ||||
5 | A | 1231 | 1185 | ||||
6 | A | 1051 | 1012 | ||||
7 | A | 590 | 568 | ||||
8 | A | 416 | 401 | ||||
9 | B | 3824 | 3683 | ||||
10 | B | 3123 | 3008 | ||||
11 | B | 1492 | 1437 | ||||
12 | B | 1394 | 1342 | ||||
13 | B | 1092 | 1052 | ||||
14 | B | 1043 | 1004 | ||||
15 | B | 413 | 398 |
A | B | C |
---|---|---|
1.37607 | 0.34206 | 0.30167 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.538 |
O2 | 0.000 | 1.170 | -0.248 |
O3 | 0.000 | -1.170 | -0.248 |
H4 | -0.893 | -0.076 | 1.163 |
H5 | 0.893 | 0.076 | 1.163 |
H6 | -0.798 | 1.135 | -0.791 |
H7 | 0.798 | -1.135 | -0.791 |
C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4096 | 1.4096 | 1.0932 | 1.0932 | 1.9211 | 1.9211 | O2 | 1.4096 | 2.3398 | 2.0840 | 1.9972 | 0.9652 | 2.4988 | O3 | 1.4096 | 2.3398 | 1.9972 | 2.0840 | 2.4988 | 0.9652 | H4 | 1.0932 | 2.0840 | 1.9972 | 1.7932 | 2.3009 | 2.7931 | H5 | 1.0932 | 1.9972 | 2.0840 | 1.7932 | 2.7931 | 2.3009 | H6 | 1.9211 | 0.9652 | 2.4988 | 2.3009 | 2.7931 | 2.7749 | H7 | 1.9211 | 2.4988 | 0.9652 | 2.7931 | 2.3009 | 2.7749 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 106.477 | C1 | O3 | H7 | 106.477 | |
O2 | C1 | O3 | 112.182 | O2 | C1 | H4 | 112.125 | |
O2 | C1 | H5 | 105.172 | O3 | C1 | H4 | 105.172 | |
O3 | C1 | H5 | 112.125 | H4 | C1 | H5 | 110.203 |