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 | -77.813275 |
Energy at 298.15K | -77.816459 |
HF Energy | -77.598992 |
Nuclear repulsion energy | 33.095049 |
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 | 3137 | 3137 | ||||
2 | Ag | 1672 | 1672 | ||||
3 | Ag | 1407 | 1407 | ||||
4 | Au | 1060 | 1060 | ||||
5 | B1u | 3117 | 3117 | ||||
6 | B1u | 1549 | 1549 | ||||
7 | B2g | 950 | 950 | ||||
8 | B2u | 3217 | 3217 | ||||
9 | B2u | 879 | 879 | ||||
10 | B3g | 3188 | 3188 | ||||
11 | B3g | 1285 | 1285 | ||||
12 | B3u | 977 | 977 |
A | B | C |
---|---|---|
4.89118 | 0.98208 | 0.81786 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.673 |
C2 | 0.000 | 0.000 | -0.673 |
H3 | 0.000 | 0.925 | 1.250 |
H4 | 0.000 | -0.925 | 1.250 |
H5 | 0.000 | -0.925 | -1.250 |
H6 | 0.000 | 0.925 | -1.250 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3457 | 1.0900 | 1.0900 | 2.1336 | 2.1336 | C2 | 1.3457 | 2.1336 | 2.1336 | 1.0900 | 1.0900 | H3 | 1.0900 | 2.1336 | 1.8493 | 3.1096 | 2.5000 | H4 | 1.0900 | 2.1336 | 1.8493 | 2.5000 | 3.1096 | H5 | 2.1336 | 1.0900 | 3.1096 | 2.5000 | 1.8493 | H6 | 2.1336 | 1.0900 | 2.5000 | 3.1096 | 1.8493 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.972 | C1 | C2 | H6 | 121.972 | |
C2 | C1 | H3 | 121.972 | C2 | C1 | H4 | 121.972 | |
H3 | C1 | H4 | 116.057 | H5 | C2 | H6 | 116.057 |