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 | -53.129362 |
Energy at 298.15K | -53.135305 |
HF Energy | -52.832424 |
Nuclear repulsion energy | 32.209248 |
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 | 2682 | 2504 | 0.00 | |||
2 | Ag | 2224 | 2076 | 0.00 | |||
3 | Ag | 1241 | 1159 | 0.00 | |||
4 | Ag | 826 | 772 | 0.00 | |||
5 | Au | 866 | 808 | 0.00 | |||
6 | B1g | 2763 | 2580 | 0.00 | |||
7 | B1g | 963 | 899 | 0.00 | |||
8 | B1u | 2044 | 1909 | 12.04 | |||
9 | B1u | 1012 | 945 | 22.78 | |||
10 | B2g | 1934 | 1805 | 0.00 | |||
11 | B2g | 872 | 814 | 0.00 | |||
12 | B2u | 2778 | 2593 | 175.97 | |||
13 | B2u | 1002 | 936 | 2.56 | |||
14 | B2u | 372 | 347 | 14.55 | |||
15 | B3g | 1064 | 993 | 0.00 | |||
16 | B3u | 2666 | 2490 | 145.39 | |||
17 | B3u | 1786 | 1667 | 524.26 | |||
18 | B3u | 1229 | 1148 | 86.72 |
A | B | C |
---|---|---|
2.70706 | 0.61408 | 0.56418 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.880 | 0.000 | 0.000 |
B2 | -0.880 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 0.971 |
H4 | 0.000 | 0.000 | -0.971 |
H5 | 1.453 | 1.036 | 0.000 |
H6 | 1.453 | -1.036 | 0.000 |
H7 | -1.453 | 1.036 | 0.000 |
H8 | -1.453 | -1.036 | 0.000 |
B1 | B2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.7594 | 1.3101 | 1.3101 | 1.1842 | 1.1842 | 2.5525 | 2.5525 | B2 | 1.7594 | 1.3101 | 1.3101 | 2.5525 | 2.5525 | 1.1842 | 1.1842 | H3 | 1.3101 | 1.3101 | 1.9416 | 2.0316 | 2.0316 | 2.0316 | 2.0316 | H4 | 1.3101 | 1.3101 | 1.9416 | 2.0316 | 2.0316 | 2.0316 | 2.0316 | H5 | 1.1842 | 2.5525 | 2.0316 | 2.0316 | 2.0722 | 2.9061 | 3.5693 | H6 | 1.1842 | 2.5525 | 2.0316 | 2.0316 | 2.0722 | 3.5693 | 2.9061 | H7 | 2.5525 | 1.1842 | 2.0316 | 2.0316 | 2.9061 | 3.5693 | 2.0722 | H8 | 2.5525 | 1.1842 | 2.0316 | 2.0316 | 3.5693 | 2.9061 | 2.0722 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | H3 | B2 | 84.365 | B1 | H4 | B2 | 84.365 | |
H3 | B1 | H4 | 95.635 | H3 | B1 | H5 | 108.973 | |
H3 | B1 | H6 | 108.973 | H3 | B2 | H4 | 95.635 | |
H3 | B2 | H7 | 108.973 | H3 | B2 | H8 | 108.973 | |
H4 | B1 | H5 | 108.973 | H4 | B1 | H6 | 108.973 | |
H4 | B2 | H7 | 108.973 | H4 | B2 | H8 | 108.973 | |
H5 | B1 | H6 | 122.082 | H7 | B2 | H8 | 122.082 |