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 | -53.118409 |
Energy at 298.15K | -53.124367 |
HF Energy | -52.824196 |
Nuclear repulsion energy | 32.213768 |
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 | 2691 | 2534 | ||||
2 | Ag | 2223 | 2093 | ||||
3 | Ag | 1230 | 1158 | ||||
4 | Ag | 838 | 789 | ||||
5 | Au | 873 | 822 | ||||
6 | B1g | 2774 | 2612 | ||||
7 | B1g | 950 | 894 | ||||
8 | B1u | 2054 | 1934 | 12.08 | |||
9 | B1u | 1017 | 958 | 25.50 | |||
10 | B2g | 1911 | 1800 | ||||
11 | B2g | 917 | 864 | ||||
12 | B2u | 2786 | 2623 | 131.87 | |||
13 | B2u | 1001 | 943 | 0.42 | |||
14 | B2u | 376 | 354 | 17.29 | |||
15 | B3g | 1107 | 1042 | ||||
16 | B3u | 2677 | 2521 | 129.87 | |||
17 | B3u | 1772 | 1668 | 483.60 | |||
18 | B3u | 1216 | 1145 | 71.61 |
A | B | C |
---|---|---|
2.69221 | 0.61672 | 0.56639 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.877 | 0.000 | 0.000 |
B2 | -0.877 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 0.975 |
H4 | 0.000 | 0.000 | -0.975 |
H5 | 1.450 | 1.038 | 0.000 |
H6 | 1.450 | -1.038 | 0.000 |
H7 | -1.450 | 1.038 | 0.000 |
H8 | -1.450 | -1.038 | 0.000 |
B1 | B2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.7542 | 1.3115 | 1.3115 | 1.1859 | 1.1859 | 2.5485 | 2.5485 | B2 | 1.7542 | 1.3115 | 1.3115 | 2.5485 | 2.5485 | 1.1859 | 1.1859 | H3 | 1.3115 | 1.3115 | 1.9501 | 2.0327 | 2.0327 | 2.0327 | 2.0327 | H4 | 1.3115 | 1.3115 | 1.9501 | 2.0327 | 2.0327 | 2.0327 | 2.0327 | H5 | 1.1859 | 2.5485 | 2.0327 | 2.0327 | 2.0764 | 2.9006 | 3.5672 | H6 | 1.1859 | 2.5485 | 2.0327 | 2.0327 | 2.0764 | 3.5672 | 2.9006 | H7 | 2.5485 | 1.1859 | 2.0327 | 2.0327 | 2.9006 | 3.5672 | 2.0764 | H8 | 2.5485 | 1.1859 | 2.0327 | 2.0327 | 3.5672 | 2.9006 | 2.0764 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | H3 | B2 | 83.944 | B1 | H4 | B2 | 83.944 | |
H3 | B1 | H4 | 96.056 | H3 | B1 | H5 | 108.859 | |
H3 | B1 | H6 | 108.859 | H3 | B2 | H4 | 96.056 | |
H3 | B2 | H7 | 108.859 | H3 | B2 | H8 | 108.859 | |
H4 | B1 | H5 | 108.859 | H4 | B1 | H6 | 108.859 | |
H4 | B2 | H7 | 108.859 | H4 | B2 | H8 | 108.859 | |
H5 | B1 | H6 | 122.193 | H7 | B2 | H8 | 122.193 |