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 | -78.390052 |
Energy at 298.15K | -78.393149 |
HF Energy | -78.061251 |
Nuclear repulsion energy | 33.293358 |
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 | 3052 | ||||
2 | Ag | 1675 | 1612 | ||||
3 | Ag | 1377 | 1325 | ||||
4 | Au | 1030 | 991 | ||||
5 | B1u | 3155 | 3036 | ||||
6 | B1u | 1489 | 1433 | ||||
7 | B2g | 750 | 722 | ||||
8 | B2u | 3262 | 3139 | ||||
9 | B2u | 828 | 797 | ||||
10 | B3g | 3235 | 3113 | ||||
11 | B3g | 1240 | 1194 | ||||
12 | B3u | 934 | 899 |
A | B | C |
---|---|---|
4.90078 | 0.99736 | 0.82871 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.669 |
C2 | 0.000 | 0.000 | -0.669 |
H3 | 0.000 | 0.924 | 1.237 |
H4 | 0.000 | -0.924 | 1.237 |
H5 | 0.000 | -0.924 | -1.237 |
H6 | 0.000 | 0.924 | -1.237 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3376 | 1.0844 | 1.0844 | 2.1177 | 2.1177 | C2 | 1.3376 | 2.1177 | 2.1177 | 1.0844 | 1.0844 | H3 | 1.0844 | 2.1177 | 1.8475 | 3.0873 | 2.4736 | H4 | 1.0844 | 2.1177 | 1.8475 | 2.4736 | 3.0873 | H5 | 2.1177 | 1.0844 | 3.0873 | 2.4736 | 1.8475 | H6 | 2.1177 | 1.0844 | 2.4736 | 3.0873 | 1.8475 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.586 | C1 | C2 | H6 | 121.586 | |
C2 | C1 | H3 | 121.586 | C2 | C1 | H4 | 121.586 | |
H3 | C1 | H4 | 116.829 | H5 | C2 | H6 | 116.829 |