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 | -77.808555 |
Energy at 298.15K | -77.811741 |
HF Energy | -77.599122 |
Nuclear repulsion energy | 33.118094 |
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 | 3133 | 3011 | 0.00 | |||
2 | Ag | 1682 | 1616 | 0.00 | |||
3 | Ag | 1411 | 1356 | 0.00 | |||
4 | Au | 1052 | 1012 | 0.00 | |||
5 | B1u | 3113 | 2992 | 14.49 | |||
6 | B1u | 1548 | 1488 | 4.94 | |||
7 | B2g | 961 | 923 | 0.00 | |||
8 | B2u | 3210 | 3085 | 30.73 | |||
9 | B2u | 882 | 848 | 1.36 | |||
10 | B3g | 3181 | 3058 | 0.00 | |||
11 | B3g | 1286 | 1236 | 0.00 | |||
12 | B3u | 979 | 941 | 93.55 |
A | B | C |
---|---|---|
4.89141 | 0.98407 | 0.81925 |
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 | 0.925 | 1.249 |
H4 | 0.000 | -0.925 | 1.249 |
H5 | 0.000 | -0.925 | -1.249 |
H6 | 0.000 | 0.925 | -1.249 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3441 | 1.0900 | 1.0900 | 2.1322 | 2.1322 | C2 | 1.3441 | 2.1322 | 2.1322 | 1.0900 | 1.0900 | H3 | 1.0900 | 2.1322 | 1.8492 | 3.1084 | 2.4985 | H4 | 1.0900 | 2.1322 | 1.8492 | 2.4985 | 3.1084 | H5 | 2.1322 | 1.0900 | 3.1084 | 2.4985 | 1.8492 | H6 | 2.1322 | 1.0900 | 2.4985 | 3.1084 | 1.8492 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.976 | C1 | C2 | H6 | 121.976 | |
C2 | C1 | H3 | 121.976 | C2 | C1 | H4 | 121.976 | |
H3 | C1 | H4 | 116.048 | H5 | C2 | H6 | 116.048 |