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 | -53.082632 |
Energy at 298.15K | -53.088543 |
HF Energy | -52.817084 |
Nuclear repulsion energy | 31.724740 |
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 | 2615 | 2520 | ||||
2 | Ag | 2171 | 2092 | ||||
3 | Ag | 1200 | 1156 | ||||
4 | Ag | 807 | 778 | ||||
5 | Au | 837 | 807 | ||||
6 | B1g | 2691 | 2592 | ||||
7 | B1g | 929 | 895 | ||||
8 | B1u | 1988 | 1916 | 15.96 | |||
9 | B1u | 990 | 953 | 26.02 | |||
10 | B2g | 1880 | 1811 | ||||
11 | B2g | 880 | 848 | ||||
12 | B2u | 2707 | 2608 | 182.01 | |||
13 | B2u | 977 | 941 | 2.34 | |||
14 | B2u | 373 | 359 | 15.28 | |||
15 | B3g | 1065 | 1026 | ||||
16 | B3u | 2599 | 2504 | 148.72 | |||
17 | B3u | 1750 | 1686 | 550.40 | |||
18 | B3u | 1184 | 1140 | 89.95 |
A | B | C |
---|---|---|
2.62654 | 0.59506 | 0.54632 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.895 | 0.000 | 0.000 |
B2 | -0.895 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 0.982 |
H4 | 0.000 | 0.000 | -0.982 |
H5 | 1.473 | 1.053 | 0.000 |
H6 | 1.473 | -1.053 | 0.000 |
H7 | -1.473 | 1.053 | 0.000 |
H8 | -1.473 | -1.053 | 0.000 |
B1 | B2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.7900 | 1.3290 | 1.3290 | 1.2015 | 1.2015 | 2.5917 | 2.5917 | B2 | 1.7900 | 1.3290 | 1.3290 | 2.5917 | 2.5917 | 1.2015 | 1.2015 | H3 | 1.3290 | 1.3290 | 1.9648 | 2.0602 | 2.0602 | 2.0602 | 2.0602 | H4 | 1.3290 | 1.3290 | 1.9648 | 2.0602 | 2.0602 | 2.0602 | 2.0602 | H5 | 1.2015 | 2.5917 | 2.0602 | 2.0602 | 2.1067 | 2.9461 | 3.6218 | H6 | 1.2015 | 2.5917 | 2.0602 | 2.0602 | 2.1067 | 3.6218 | 2.9461 | H7 | 2.5917 | 1.2015 | 2.0602 | 2.0602 | 2.9461 | 3.6218 | 2.1067 | H8 | 2.5917 | 1.2015 | 2.0602 | 2.0602 | 3.6218 | 2.9461 | 2.1067 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | H3 | B2 | 84.667 | B1 | H4 | B2 | 84.667 | |
H3 | B1 | H4 | 95.333 | H3 | B1 | H5 | 108.905 | |
H3 | B1 | H6 | 108.905 | H3 | B2 | H4 | 95.333 | |
H3 | B2 | H7 | 108.905 | H3 | B2 | H8 | 108.905 | |
H4 | B1 | H5 | 108.905 | H4 | B1 | H6 | 108.905 | |
H4 | B2 | H7 | 108.905 | H4 | B2 | H8 | 108.905 | |
H5 | B1 | H6 | 122.485 | H7 | B2 | H8 | 122.485 |