Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -53.102174 |
Energy at 298.15K | -53.108084 |
HF Energy | -52.827864 |
Nuclear repulsion energy | 31.967502 |
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 | 2630 | 2551 | 0.00 | |||
2 | Ag | 2182 | 2116 | 0.00 | |||
3 | Ag | 1215 | 1178 | 0.00 | |||
4 | Ag | 810 | 785 | 0.00 | |||
5 | Au | 857 | 831 | 0.00 | |||
6 | B1g | 2712 | 2629 | 0.00 | |||
7 | B1g | 945 | 916 | 0.00 | |||
8 | B1u | 2002 | 1941 | 0.00 | |||
9 | B1u | 1002 | 972 | 0.00 | |||
10 | B2g | 1895 | 1837 | 0.00 | |||
11 | B2g | 887 | 861 | 0.00 | |||
12 | B2u | 2725 | 2642 | 0.00 | |||
13 | B2u | 984 | 954 | 0.00 | |||
14 | B2u | 356 | 345 | 0.00 | |||
15 | B3g | 1082 | 1049 | 0.00 | |||
16 | B3u | 2616 | 2536 | 0.00 | |||
17 | B3u | 1750 | 1697 | 0.00 | |||
18 | B3u | 1202 | 1166 | 0.00 |
A | B | C |
---|---|---|
2.66904 | 0.60368 | 0.55463 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.889 | 0.000 | 0.000 |
B2 | -0.889 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 0.977 |
H4 | 0.000 | 0.000 | -0.977 |
H5 | 1.462 | 1.044 | 0.000 |
H6 | 1.462 | -1.044 | 0.000 |
H7 | -1.462 | 1.044 | 0.000 |
H8 | -1.462 | -1.044 | 0.000 |
B1 | B2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.7773 | 1.3206 | 1.3206 | 1.1908 | 1.1908 | 2.5717 | 2.5717 | B2 | 1.7773 | 1.3206 | 1.3206 | 2.5717 | 2.5717 | 1.1908 | 1.1908 | H3 | 1.3206 | 1.3206 | 1.9537 | 2.0446 | 2.0446 | 2.0446 | 2.0446 | H4 | 1.3206 | 1.3206 | 1.9537 | 2.0446 | 2.0446 | 2.0446 | 2.0446 | H5 | 1.1908 | 2.5717 | 2.0446 | 2.0446 | 2.0877 | 2.9233 | 3.5922 | H6 | 1.1908 | 2.5717 | 2.0446 | 2.0446 | 2.0877 | 3.5922 | 2.9233 | H7 | 2.5717 | 1.1908 | 2.0446 | 2.0446 | 2.9233 | 3.5922 | 2.0877 | H8 | 2.5717 | 1.1908 | 2.0446 | 2.0446 | 3.5922 | 2.9233 | 2.0877 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | H3 | B2 | 84.589 | B1 | H4 | B2 | 84.589 | |
H3 | B1 | H4 | 95.411 | H3 | B1 | H5 | 108.893 | |
H3 | B1 | H6 | 108.893 | H3 | B2 | H4 | 95.411 | |
H3 | B2 | H7 | 108.893 | H3 | B2 | H8 | 108.893 | |
H4 | B1 | H5 | 108.893 | H4 | B1 | H6 | 108.893 | |
H4 | B2 | H7 | 108.893 | H4 | B2 | H8 | 108.893 | |
H5 | B1 | H6 | 122.475 | H7 | B2 | H8 | 122.475 |