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 | -340.484793 |
Energy at 298.15K | |
HF Energy | -339.447287 |
Nuclear repulsion energy | 228.683117 |
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 | 3344 | 3219 | ||||
2 | A1 | 1921 | 1849 | ||||
3 | A1 | 1666 | 1603 | ||||
4 | A1 | 1204 | 1159 | ||||
5 | A1 | 1125 | 1083 | ||||
6 | A1 | 889 | 855 | ||||
7 | A1 | 752 | 724 | ||||
8 | A2 | 700 | 674 | ||||
9 | A2 | 506 | 487 | ||||
10 | B1 | 745 | 717 | ||||
11 | B1 | 672 | 647 | ||||
12 | B1 | 215 | 207 | ||||
13 | B2 | 3319 | 3195 | ||||
14 | B2 | 1380 | 1328 | ||||
15 | B2 | 1101 | 1060 | ||||
16 | B2 | 1061 | 1021 | ||||
17 | B2 | 899 | 865 | ||||
18 | B2 | 526 | 506 |
A | B | C |
---|---|---|
0.30977 | 0.13908 | 0.09599 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.785 |
O2 | 0.000 | 0.000 | 1.975 |
O3 | 0.000 | 1.114 | -0.019 |
O4 | 0.000 | -1.114 | -0.019 |
C5 | 0.000 | 0.667 | -1.333 |
C6 | 0.000 | -0.667 | -1.333 |
H7 | 0.000 | 1.411 | -2.108 |
H8 | 0.000 | -1.411 | -2.108 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1900 | 1.3741 | 1.3741 | 2.2206 | 2.2206 | 3.2194 | 3.2194 | O2 | 1.1900 | 2.2843 | 2.2843 | 3.3746 | 3.3746 | 4.3206 | 4.3206 | O3 | 1.3741 | 2.2843 | 2.2288 | 1.3882 | 2.2137 | 2.1107 | 3.2780 | O4 | 1.3741 | 2.2843 | 2.2288 | 2.2137 | 1.3882 | 3.2780 | 2.1107 | C5 | 2.2206 | 3.3746 | 1.3882 | 2.2137 | 1.3340 | 1.0748 | 2.2182 | C6 | 2.2206 | 3.3746 | 2.2137 | 1.3882 | 1.3340 | 2.2182 | 1.0748 | H7 | 3.2194 | 4.3206 | 2.1107 | 3.2780 | 1.0748 | 2.2182 | 2.8223 | H8 | 3.2194 | 4.3206 | 3.2780 | 2.1107 | 2.2182 | 1.0748 | 2.8223 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.005 | C1 | O4 | C6 | 107.005 | |
O2 | C1 | O3 | 125.807 | O2 | C1 | O4 | 125.807 | |
O3 | C1 | O4 | 108.386 | O3 | C5 | C6 | 108.802 | |
O3 | C5 | H7 | 117.385 | O4 | C6 | C5 | 108.802 | |
O4 | C6 | H8 | 117.385 | C5 | C6 | H8 | 133.813 | |
C6 | C5 | H7 | 133.813 |