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 | -53.082209 |
Energy at 298.15K | -53.088129 |
HF Energy | -52.817144 |
Nuclear repulsion energy | 31.807138 |
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 | 2638 | 2638 | 0.00 | |||
2 | Ag | 2185 | 2185 | 0.00 | |||
3 | Ag | 1203 | 1203 | 0.00 | |||
4 | Ag | 815 | 815 | 0.00 | |||
5 | Au | 844 | 844 | 0.00 | |||
6 | B1g | 2716 | 2716 | 0.00 | |||
7 | B1g | 933 | 933 | 0.00 | |||
8 | B1u | 2007 | 2007 | 13.39 | |||
9 | B1u | 992 | 992 | 26.05 | |||
10 | B2g | 1903 | 1903 | 0.00 | |||
11 | B2g | 894 | 894 | 0.00 | |||
12 | B2u | 2733 | 2733 | 178.03 | |||
13 | B2u | 969 | 969 | 2.02 | |||
14 | B2u | 372 | 372 | 15.62 | |||
15 | B3g | 1065 | 1065 | 0.00 | |||
16 | B3u | 2623 | 2623 | 148.08 | |||
17 | B3u | 1760 | 1760 | 540.23 | |||
18 | B3u | 1188 | 1188 | 85.08 |
A | B | C |
---|---|---|
2.63787 | 0.59863 | 0.54957 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.892 | 0.000 | 0.000 |
B2 | -0.892 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 0.981 |
H4 | 0.000 | 0.000 | -0.981 |
H5 | 1.469 | 1.051 | 0.000 |
H6 | 1.469 | -1.051 | 0.000 |
H7 | -1.469 | 1.051 | 0.000 |
H8 | -1.469 | -1.051 | 0.000 |
B1 | B2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.7840 | 1.3257 | 1.3257 | 1.1990 | 1.1990 | 2.5846 | 2.5846 | B2 | 1.7840 | 1.3257 | 1.3257 | 2.5846 | 2.5846 | 1.1990 | 1.1990 | H3 | 1.3257 | 1.3257 | 1.9613 | 2.0554 | 2.0554 | 2.0554 | 2.0554 | H4 | 1.3257 | 1.3257 | 1.9613 | 2.0554 | 2.0554 | 2.0554 | 2.0554 | H5 | 1.1990 | 2.5846 | 2.0554 | 2.0554 | 2.1018 | 2.9385 | 3.6128 | H6 | 1.1990 | 2.5846 | 2.0554 | 2.0554 | 2.1018 | 3.6128 | 2.9385 | H7 | 2.5846 | 1.1990 | 2.0554 | 2.0554 | 2.9385 | 3.6128 | 2.1018 | H8 | 2.5846 | 1.1990 | 2.0554 | 2.0554 | 3.6128 | 2.9385 | 2.1018 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | H3 | B2 | 84.578 | B1 | H4 | B2 | 84.578 | |
H3 | B1 | H4 | 95.422 | H3 | B1 | H5 | 108.902 | |
H3 | B1 | H6 | 108.902 | H3 | B2 | H4 | 95.422 | |
H3 | B2 | H7 | 108.902 | H3 | B2 | H8 | 108.902 | |
H4 | B1 | H5 | 108.902 | H4 | B1 | H6 | 108.902 | |
H4 | B2 | H7 | 108.902 | H4 | B2 | H8 | 108.902 | |
H5 | B1 | H6 | 122.440 | H7 | B2 | H8 | 122.440 |