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 | -78.364460 |
Energy at 298.15K | -78.367641 |
HF Energy | -78.042934 |
Nuclear repulsion energy | 33.033258 |
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 | 3171 | 3171 | 0.00 | |||
2 | Ag | 1685 | 1685 | 0.00 | |||
3 | Ag | 1373 | 1373 | 0.00 | |||
4 | Au | 1047 | 1047 | 0.00 | |||
5 | B1u | 3154 | 3154 | 15.94 | |||
6 | B1u | 1477 | 1477 | 6.88 | |||
7 | B2g | 1008 | 1008 | 0.00 | |||
8 | B2u | 3267 | 3267 | 22.96 | |||
9 | B2u | 824 | 824 | 0.01 | |||
10 | B3g | 3239 | 3239 | 0.00 | |||
11 | B3g | 1232 | 1232 | 0.00 | |||
12 | B3u | 983 | 983 | 89.87 |
A | B | C |
---|---|---|
4.81496 | 0.98251 | 0.81600 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.674 |
C2 | 0.000 | 0.000 | -0.674 |
H3 | 0.000 | 0.932 | 1.246 |
H4 | 0.000 | -0.932 | 1.246 |
H5 | 0.000 | -0.932 | -1.246 |
H6 | 0.000 | 0.932 | -1.246 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3480 | 1.0933 | 1.0933 | 2.1339 | 2.1339 | C2 | 1.3480 | 2.1339 | 2.1339 | 1.0933 | 1.0933 | H3 | 1.0933 | 2.1339 | 1.8638 | 3.1114 | 2.4914 | H4 | 1.0933 | 2.1339 | 1.8638 | 2.4914 | 3.1114 | H5 | 2.1339 | 1.0933 | 3.1114 | 2.4914 | 1.8638 | H6 | 2.1339 | 1.0933 | 2.4914 | 3.1114 | 1.8638 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.529 | C1 | C2 | H6 | 121.529 | |
C2 | C1 | H3 | 121.529 | C2 | C1 | H4 | 121.529 | |
H3 | C1 | H4 | 116.942 | H5 | C2 | H6 | 116.942 |