Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -78.384270 |
Energy at 298.15K | -78.387412 |
HF Energy | -78.053367 |
Nuclear repulsion energy | 33.149326 |
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 | 3152 | 3152 | ||||
2 | Ag | 1663 | 1663 | ||||
3 | Ag | 1364 | 1364 | ||||
4 | Au | 1038 | 1038 | ||||
5 | B1u | 3135 | 3135 | ||||
6 | B1u | 1473 | 1473 | ||||
7 | B2g | 889 | 889 | ||||
8 | B2u | 3243 | 3243 | ||||
9 | B2u | 821 | 821 | ||||
10 | B3g | 3216 | 3216 | ||||
11 | B3g | 1229 | 1229 | ||||
12 | B3u | 948 | 948 |
A | B | C |
---|---|---|
4.85730 | 0.98865 | 0.82145 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.672 |
C2 | 0.000 | 0.000 | -0.672 |
H3 | 0.000 | 0.928 | 1.241 |
H4 | 0.000 | -0.928 | 1.241 |
H5 | 0.000 | -0.928 | -1.241 |
H6 | 0.000 | 0.928 | -1.241 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3440 | 1.0887 | 1.0887 | 2.1265 | 2.1265 | C2 | 1.3440 | 2.1265 | 2.1265 | 1.0887 | 1.0887 | H3 | 1.0887 | 2.1265 | 1.8557 | 3.0997 | 2.4829 | H4 | 1.0887 | 2.1265 | 1.8557 | 2.4829 | 3.0997 | H5 | 2.1265 | 1.0887 | 3.0997 | 2.4829 | 1.8557 | H6 | 2.1265 | 1.0887 | 2.4829 | 3.0997 | 1.8557 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.539 | C1 | C2 | H6 | 121.539 | |
C2 | C1 | H3 | 121.539 | C2 | C1 | H4 | 121.539 | |
H3 | C1 | H4 | 116.923 | H5 | C2 | H6 | 116.923 |