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 | -53.090408 |
Energy at 298.15K | -53.096297 |
HF Energy | -52.817018 |
Nuclear repulsion energy | 31.686297 |
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 | 2603 | 2603 | 0.00 | |||
2 | Ag | 2158 | 2158 | 0.00 | |||
3 | Ag | 1190 | 1190 | 0.00 | |||
4 | Ag | 801 | 801 | 0.00 | |||
5 | Au | 832 | 832 | 0.00 | |||
6 | B1g | 2679 | 2679 | 0.00 | |||
7 | B1g | 923 | 923 | 0.00 | |||
8 | B1u | 1978 | 1978 | 0.00 | |||
9 | B1u | 982 | 982 | 0.00 | |||
10 | B2g | 1871 | 1871 | 0.00 | |||
11 | B2g | 875 | 875 | 0.00 | |||
12 | B2u | 2696 | 2696 | 0.00 | |||
13 | B2u | 962 | 962 | 0.00 | |||
14 | B2u | 366 | 366 | 0.00 | |||
15 | B3g | 1050 | 1050 | 0.00 | |||
16 | B3u | 2587 | 2587 | 0.00 | |||
17 | B3u | 1740 | 1740 | 0.00 | |||
18 | B3u | 1174 | 1174 | 0.00 |
A | B | C |
---|---|---|
2.61724 | 0.59370 | 0.54493 |
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 | 0.984 |
H4 | 0.000 | 0.000 | -0.984 |
H5 | 1.473 | 1.055 | 0.000 |
H6 | 1.473 | -1.055 | 0.000 |
H7 | -1.473 | 1.055 | 0.000 |
H8 | -1.473 | -1.055 | 0.000 |
B1 | B2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.7929 | 1.3308 | 1.3308 | 1.2029 | 1.2029 | 2.5942 | 2.5942 | B2 | 1.7929 | 1.3308 | 1.3308 | 2.5942 | 2.5942 | 1.2029 | 1.2029 | H3 | 1.3308 | 1.3308 | 1.9671 | 2.0621 | 2.0621 | 2.0621 | 2.0621 | H4 | 1.3308 | 1.3308 | 1.9671 | 2.0621 | 2.0621 | 2.0621 | 2.0621 | H5 | 1.2029 | 2.5942 | 2.0621 | 2.0621 | 2.1110 | 2.9466 | 3.6248 | H6 | 1.2029 | 2.5942 | 2.0621 | 2.0621 | 2.1110 | 3.6248 | 2.9466 | H7 | 2.5942 | 1.2029 | 2.0621 | 2.0621 | 2.9466 | 3.6248 | 2.1110 | H8 | 2.5942 | 1.2029 | 2.0621 | 2.0621 | 3.6248 | 2.9466 | 2.1110 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | H3 | B2 | 84.694 | B1 | H4 | B2 | 84.694 | |
H3 | B1 | H4 | 95.306 | H3 | B1 | H5 | 108.848 | |
H3 | B1 | H6 | 108.848 | H3 | B2 | H4 | 95.306 | |
H3 | B2 | H7 | 108.848 | H3 | B2 | H8 | 108.848 | |
H4 | B1 | H5 | 108.848 | H4 | B1 | H6 | 108.848 | |
H4 | B2 | H7 | 108.848 | H4 | B2 | H8 | 108.848 | |
H5 | B1 | H6 | 122.683 | H7 | B2 | H8 | 122.683 |