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 | -13.536777 |
Energy at 298.15K | -13.539825 |
HF Energy | -13.263064 |
Nuclear repulsion energy | 19.054153 |
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 | 3158 | 3158 | ||||
2 | Ag | 1671 | 1671 | ||||
3 | Ag | 1346 | 1346 | ||||
4 | Au | 1006 | 1006 | ||||
5 | B1u | 3135 | 3135 | ||||
6 | B1u | 1457 | 1457 | ||||
7 | B2g | 740 | 740 | ||||
8 | B2u | 3253 | 3253 | ||||
9 | B2u | 788 | 788 | ||||
10 | B3g | 3209 | 3209 | ||||
11 | B3g | 1184 | 1184 | ||||
12 | B3u | 906 | 906 |
A | B | C |
---|---|---|
4.72655 | 0.94478 | 0.78739 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.690 |
C2 | 0.000 | 0.000 | -0.690 |
H3 | 0.000 | 0.941 | 1.261 |
H4 | 0.000 | -0.941 | 1.261 |
H5 | 0.000 | -0.941 | -1.261 |
H6 | 0.000 | 0.941 | -1.261 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3803 | 1.1003 | 1.1003 | 2.1662 | 2.1662 | C2 | 1.3803 | 2.1662 | 2.1662 | 1.1003 | 1.1003 | H3 | 1.1003 | 2.1662 | 1.8812 | 3.1465 | 2.5223 | H4 | 1.1003 | 2.1662 | 1.8812 | 2.5223 | 3.1465 | H5 | 2.1662 | 1.1003 | 3.1465 | 2.5223 | 1.8812 | H6 | 2.1662 | 1.1003 | 2.5223 | 3.1465 | 1.8812 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.260 | C1 | C2 | H6 | 121.260 | |
C2 | C1 | H3 | 121.260 | C2 | C1 | H4 | 121.260 | |
H3 | C1 | H4 | 117.481 | H5 | C2 | H6 | 117.481 |