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 | -53.110381 |
Energy at 298.15K | -53.116363 |
HF Energy | -52.836081 |
Nuclear repulsion energy | 32.238252 |
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 | 2680 | 2680 | 0.00 | |||
2 | Ag | 2231 | 2231 | 0.00 | |||
3 | Ag | 1246 | 1246 | 0.00 | |||
4 | Ag | 833 | 833 | 0.00 | |||
5 | Au | 874 | 874 | 0.00 | |||
6 | B1g | 2756 | 2756 | 0.00 | |||
7 | B1g | 965 | 965 | 0.00 | |||
8 | B1u | 2046 | 2046 | 14.91 | |||
9 | B1u | 1023 | 1023 | 26.64 | |||
10 | B2g | 1929 | 1929 | 0.00 | |||
11 | B2g | 917 | 917 | 0.00 | |||
12 | B2u | 2771 | 2771 | 183.85 | |||
13 | B2u | 1020 | 1020 | 1.45 | |||
14 | B2u | 388 | 388 | 16.07 | |||
15 | B3g | 1104 | 1104 | 0.00 | |||
16 | B3u | 2664 | 2664 | 154.64 | |||
17 | B3u | 1786 | 1786 | 547.13 | |||
18 | B3u | 1233 | 1233 | 84.41 |
A | B | C |
---|---|---|
2.70842 | 0.61582 | 0.56584 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.878 | 0.000 | 0.000 |
B2 | -0.878 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 0.972 |
H4 | 0.000 | 0.000 | -0.972 |
H5 | 1.451 | 1.035 | 0.000 |
H6 | 1.451 | -1.035 | 0.000 |
H7 | -1.451 | 1.035 | 0.000 |
H8 | -1.451 | -1.035 | 0.000 |
B1 | B2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.7563 | 1.3097 | 1.3097 | 1.1834 | 1.1834 | 2.5492 | 2.5492 | B2 | 1.7563 | 1.3097 | 1.3097 | 2.5492 | 2.5492 | 1.1834 | 1.1834 | H3 | 1.3097 | 1.3097 | 1.9434 | 2.0304 | 2.0304 | 2.0304 | 2.0304 | H4 | 1.3097 | 1.3097 | 1.9434 | 2.0304 | 2.0304 | 2.0304 | 2.0304 | H5 | 1.1834 | 2.5492 | 2.0304 | 2.0304 | 2.0706 | 2.9028 | 3.5656 | H6 | 1.1834 | 2.5492 | 2.0304 | 2.0304 | 2.0706 | 3.5656 | 2.9028 | H7 | 2.5492 | 1.1834 | 2.0304 | 2.0304 | 2.9028 | 3.5656 | 2.0706 | H8 | 2.5492 | 1.1834 | 2.0304 | 2.0304 | 3.5656 | 2.9028 | 2.0706 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | H3 | B2 | 84.208 | B1 | H4 | B2 | 84.208 | |
H3 | B1 | H4 | 95.792 | H3 | B1 | H5 | 108.953 | |
H3 | B1 | H6 | 108.953 | H3 | B2 | H4 | 95.792 | |
H3 | B2 | H7 | 108.953 | H3 | B2 | H8 | 108.953 | |
H4 | B1 | H5 | 108.953 | H4 | B1 | H6 | 108.953 | |
H4 | B2 | H7 | 108.953 | H4 | B2 | H8 | 108.953 | |
H5 | B1 | H6 | 122.051 | H7 | B2 | H8 | 122.051 |