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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -53.082771 |
Energy at 298.15K | -53.088665 |
HF Energy | -52.815796 |
Nuclear repulsion energy | 31.663487 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 2641 | 2548 | 0.00 | |||
2 | Ag | 2192 | 2115 | 0.00 | |||
3 | Ag | 1207 | 1165 | 0.00 | |||
4 | Ag | 809 | 780 | 0.00 | |||
5 | Au | 836 | 807 | 0.00 | |||
6 | B1g | 2725 | 2630 | 0.00 | |||
7 | B1g | 931 | 899 | 0.00 | |||
8 | B1u | 2016 | 1946 | 0.00 | |||
9 | B1u | 995 | 960 | 0.00 | |||
10 | B2g | 1890 | 1824 | 0.00 | |||
11 | B2g | 878 | 847 | 0.00 | |||
12 | B2u | 2738 | 2642 | 0.00 | |||
13 | B2u | 974 | 940 | 0.00 | |||
14 | B2u | 361 | 348 | 0.00 | |||
15 | B3g | 1058 | 1022 | 0.00 | |||
16 | B3u | 2624 | 2533 | 0.00 | |||
17 | B3u | 1751 | 1690 | 0.00 | |||
18 | B3u | 1191 | 1150 | 0.00 |
A | B | C |
---|---|---|
2.61405 | 0.59304 | 0.54449 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.896 | 0.000 | 0.000 |
B2 | -0.896 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 0.985 |
H4 | 0.000 | 0.000 | -0.985 |
H5 | 1.476 | 1.056 | 0.000 |
H6 | 1.476 | -1.056 | 0.000 |
H7 | -1.476 | 1.056 | 0.000 |
H8 | -1.476 | -1.056 | 0.000 |
B1 | B2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.7928 | 1.3321 | 1.3321 | 1.2040 | 1.2040 | 2.5962 | 2.5962 | B2 | 1.7928 | 1.3321 | 1.3321 | 2.5962 | 2.5962 | 1.2040 | 1.2040 | H3 | 1.3321 | 1.3321 | 1.9707 | 2.0645 | 2.0645 | 2.0645 | 2.0645 | H4 | 1.3321 | 1.3321 | 1.9707 | 2.0645 | 2.0645 | 2.0645 | 2.0645 | H5 | 1.2040 | 2.5962 | 2.0645 | 2.0645 | 2.1112 | 2.9511 | 3.6285 | H6 | 1.2040 | 2.5962 | 2.0645 | 2.0645 | 2.1112 | 3.6285 | 2.9511 | H7 | 2.5962 | 1.2040 | 2.0645 | 2.0645 | 2.9511 | 3.6285 | 2.1112 | H8 | 2.5962 | 1.2040 | 2.0645 | 2.0645 | 3.6285 | 2.9511 | 2.1112 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | H3 | B2 | 84.587 | B1 | H4 | B2 | 84.587 | |
H3 | B1 | H4 | 95.413 | H3 | B1 | H5 | 108.886 | |
H3 | B1 | H6 | 108.886 | H3 | B2 | H4 | 95.413 | |
H3 | B2 | H7 | 108.886 | H3 | B2 | H8 | 108.886 | |
H4 | B1 | H5 | 108.886 | H4 | B1 | H6 | 108.886 | |
H4 | B2 | H7 | 108.886 | H4 | B2 | H8 | 108.886 | |
H5 | B1 | H6 | 122.497 | H7 | B2 | H8 | 122.497 |