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 | -52.653022 |
Energy at 298.15K | -52.658983 |
HF Energy | -52.497433 |
Nuclear repulsion energy | 31.930369 |
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 | 2671 | 2485 | 0.00 | |||
2 | Ag | 2199 | 2046 | 0.00 | |||
3 | Ag | 1229 | 1143 | 0.00 | |||
4 | Ag | 818 | 762 | 0.00 | |||
5 | Au | 883 | 822 | 0.00 | |||
6 | B1g | 2760 | 2568 | 0.00 | |||
7 | B1g | 930 | 865 | 0.00 | |||
8 | B1u | 1959 | 1823 | 27.15 | |||
9 | B1u | 993 | 924 | 14.77 | |||
10 | B2g | 1898 | 1766 | 0.00 | |||
11 | B2g | 821 | 764 | 0.00 | |||
12 | B2u | 2770 | 2577 | 131.35 | |||
13 | B2u | 1037 | 965 | 4.89 | |||
14 | B2u | 417 | 388 | 8.47 | |||
15 | B3g | 1117 | 1039 | 0.00 | |||
16 | B3u | 2657 | 2473 | 115.36 | |||
17 | B3u | 1786 | 1662 | 573.71 | |||
18 | B3u | 1228 | 1143 | 80.71 |
A | B | C |
---|---|---|
2.66630 | 0.60262 | 0.55343 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.888 | 0.000 | 0.000 |
B2 | -0.888 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 0.975 |
H4 | 0.000 | 0.000 | -0.975 |
H5 | 1.467 | 1.045 | 0.000 |
H6 | 1.467 | -1.045 | 0.000 |
H7 | -1.467 | 1.045 | 0.000 |
H8 | -1.467 | -1.045 | 0.000 |
B1 | B2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.7768 | 1.3194 | 1.3194 | 1.1948 | 1.1948 | 2.5771 | 2.5771 | B2 | 1.7768 | 1.3194 | 1.3194 | 2.5771 | 2.5771 | 1.1948 | 1.1948 | H3 | 1.3194 | 1.3194 | 1.9509 | 2.0486 | 2.0486 | 2.0486 | 2.0486 | H4 | 1.3194 | 1.3194 | 1.9509 | 2.0486 | 2.0486 | 2.0486 | 2.0486 | H5 | 1.1948 | 2.5771 | 2.0486 | 2.0486 | 2.0905 | 2.9344 | 3.6029 | H6 | 1.1948 | 2.5771 | 2.0486 | 2.0486 | 2.0905 | 3.6029 | 2.9344 | H7 | 2.5771 | 1.1948 | 2.0486 | 2.0486 | 2.9344 | 3.6029 | 2.0905 | H8 | 2.5771 | 1.1948 | 2.0486 | 2.0486 | 3.6029 | 2.9344 | 2.0905 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | H3 | B2 | 84.651 | B1 | H4 | B2 | 84.651 | |
H3 | B1 | H4 | 95.349 | H3 | B1 | H5 | 109.038 | |
H3 | B1 | H6 | 109.038 | H3 | B2 | H4 | 95.349 | |
H3 | B2 | H7 | 109.038 | H3 | B2 | H8 | 109.038 | |
H4 | B1 | H5 | 109.038 | H4 | B1 | H6 | 109.038 | |
H4 | B2 | H7 | 109.038 | H4 | B2 | H8 | 109.038 | |
H5 | B1 | H6 | 122.050 | H7 | B2 | H8 | 122.050 |
Electronic state