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 | -78.421388 |
Energy at 298.15K | -78.424574 |
HF Energy | -78.063987 |
Nuclear repulsion energy | 33.454238 |
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 | 3184 | 2973 | 0.00 | |||
2 | Ag | 1713 | 1600 | 0.00 | |||
3 | Ag | 1393 | 1301 | 0.00 | |||
4 | Au | 1068 | 997 | 0.00 | |||
5 | B1u | 3164 | 2954 | 12.31 | |||
6 | B1u | 1496 | 1397 | 8.66 | |||
7 | B2g | 979 | 914 | 0.00 | |||
8 | B2u | 3271 | 3054 | 19.49 | |||
9 | B2u | 835 | 779 | 0.04 | |||
10 | B3g | 3245 | 3029 | 0.00 | |||
11 | B3g | 1257 | 1174 | 0.00 | |||
12 | B3u | 991 | 925 | 91.80 |
A | B | C |
---|---|---|
4.92122 | 1.00955 | 0.83771 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.665 |
C2 | 0.000 | 0.000 | -0.665 |
H3 | 0.000 | 0.922 | 1.230 |
H4 | 0.000 | -0.922 | 1.230 |
H5 | 0.000 | -0.922 | -1.230 |
H6 | 0.000 | 0.922 | -1.230 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3292 | 1.0813 | 1.0813 | 2.1068 | 2.1068 | C2 | 1.3292 | 2.1068 | 2.1068 | 1.0813 | 1.0813 | H3 | 1.0813 | 2.1068 | 1.8436 | 3.0740 | 2.4597 | H4 | 1.0813 | 2.1068 | 1.8436 | 2.4597 | 3.0740 | H5 | 2.1068 | 1.0813 | 3.0740 | 2.4597 | 1.8436 | H6 | 2.1068 | 1.0813 | 2.4597 | 3.0740 | 1.8436 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.518 | C1 | C2 | H6 | 121.518 | |
C2 | C1 | H3 | 121.518 | C2 | C1 | H4 | 121.518 | |
H3 | C1 | H4 | 116.965 | H5 | C2 | H6 | 116.965 |