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 | -53.183902 |
Energy at 298.15K | -53.189847 |
HF Energy | -52.836048 |
Nuclear repulsion energy | 32.242828 |
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 | 2644 | 2644 | 0.00 | |||
2 | Ag | 2192 | 2192 | 0.00 | |||
3 | Ag | 1220 | 1220 | 0.00 | |||
4 | Ag | 822 | 822 | 0.00 | |||
5 | Au | 865 | 865 | 0.00 | |||
6 | B1g | 2715 | 2715 | 0.00 | |||
7 | B1g | 950 | 950 | 0.00 | |||
8 | B1u | 2009 | 2009 | 0.00 | |||
9 | B1u | 1003 | 1003 | 0.00 | |||
10 | B2g | 1896 | 1896 | 0.00 | |||
11 | B2g | 908 | 908 | 0.00 | |||
12 | B2u | 2729 | 2729 | 0.00 | |||
13 | B2u | 991 | 991 | 0.00 | |||
14 | B2u | 381 | 381 | 0.00 | |||
15 | B3g | 1075 | 1075 | 0.00 | |||
16 | B3u | 2628 | 2628 | 0.00 | |||
17 | B3u | 1758 | 1758 | 0.00 | |||
18 | B3u | 1210 | 1210 | 0.00 |
A | B | C |
---|---|---|
2.70364 | 0.61678 | 0.56641 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.877 | 0.000 | 0.000 |
B2 | -0.877 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 0.972 |
H4 | 0.000 | 0.000 | -0.972 |
H5 | 1.451 | 1.037 | 0.000 |
H6 | 1.451 | -1.037 | 0.000 |
H7 | -1.451 | 1.037 | 0.000 |
H8 | -1.451 | -1.037 | 0.000 |
B1 | B2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.7546 | 1.3090 | 1.3090 | 1.1847 | 1.1847 | 2.5483 | 2.5483 | B2 | 1.7546 | 1.3090 | 1.3090 | 2.5483 | 2.5483 | 1.1847 | 1.1847 | H3 | 1.3090 | 1.3090 | 1.9430 | 2.0305 | 2.0305 | 2.0305 | 2.0305 | H4 | 1.3090 | 1.3090 | 1.9430 | 2.0305 | 2.0305 | 2.0305 | 2.0305 | H5 | 1.1847 | 2.5483 | 2.0305 | 2.0305 | 2.0734 | 2.9012 | 3.5659 | H6 | 1.1847 | 2.5483 | 2.0305 | 2.0305 | 2.0734 | 3.5659 | 2.9012 | H7 | 2.5483 | 1.1847 | 2.0305 | 2.0305 | 2.9012 | 3.5659 | 2.0734 | H8 | 2.5483 | 1.1847 | 2.0305 | 2.0305 | 3.5659 | 2.9012 | 2.0734 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | H3 | B2 | 84.166 | B1 | H4 | B2 | 84.166 | |
H3 | B1 | H4 | 95.834 | H3 | B1 | H5 | 108.925 | |
H3 | B1 | H6 | 108.925 | H3 | B2 | H4 | 95.834 | |
H3 | B2 | H7 | 108.925 | H3 | B2 | H8 | 108.925 | |
H4 | B1 | H5 | 108.925 | H4 | B1 | H6 | 108.925 | |
H4 | B2 | H7 | 108.925 | H4 | B2 | H8 | 108.925 | |
H5 | B1 | H6 | 122.116 | H7 | B2 | H8 | 122.116 |