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 | -190.959614 |
Energy at 298.15K | -190.964837 |
HF Energy | -190.959614 |
Nuclear repulsion energy | 81.371680 |
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 | 3764 | 3632 | 12.58 | |||
2 | A | 3010 | 2905 | 67.17 | |||
3 | A | 1537 | 1483 | 1.17 | |||
4 | A | 1405 | 1356 | 2.95 | |||
5 | A | 1206 | 1164 | 0.87 | |||
6 | A | 1031 | 995 | 92.75 | |||
7 | A | 560 | 540 | 68.72 | |||
8 | A | 378 | 364 | 38.92 | |||
9 | B | 3763 | 3632 | 22.24 | |||
10 | B | 3058 | 2951 | 60.72 | |||
11 | B | 1454 | 1403 | 68.76 | |||
12 | B | 1377 | 1328 | 22.29 | |||
13 | B | 1069 | 1031 | 223.71 | |||
14 | B | 1010 | 975 | 15.83 | |||
15 | B | 392 | 378 | 165.22 |
A | B | C |
---|---|---|
1.38899 | 0.34004 | 0.30093 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.524 |
O2 | 0.000 | 1.176 | -0.244 |
O3 | 0.000 | -1.176 | -0.244 |
H4 | -0.891 | -0.084 | 1.160 |
H5 | 0.891 | 0.084 | 1.160 |
H6 | -0.799 | 1.162 | -0.783 |
H7 | 0.799 | -1.162 | -0.783 |
C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4041 | 1.4041 | 1.0978 | 1.0978 | 1.9232 | 1.9232 | O2 | 1.4041 | 2.3513 | 2.0858 | 1.9892 | 0.9644 | 2.5291 | O3 | 1.4041 | 2.3513 | 1.9892 | 2.0858 | 2.5291 | 0.9644 | H4 | 1.0978 | 2.0858 | 1.9892 | 1.7892 | 2.3105 | 2.7923 | H5 | 1.0978 | 1.9892 | 2.0858 | 1.7892 | 2.7923 | 2.3105 | H6 | 1.9232 | 0.9644 | 2.5291 | 2.3105 | 2.7923 | 2.8215 | H7 | 1.9232 | 2.5291 | 0.9644 | 2.7923 | 2.3105 | 2.8215 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.119 | C1 | O3 | H7 | 107.119 | |
O2 | C1 | O3 | 113.711 | O2 | C1 | H4 | 112.381 | |
O2 | C1 | H5 | 104.658 | O3 | C1 | H4 | 104.658 | |
O3 | C1 | H5 | 112.381 | H4 | C1 | H5 | 109.153 |