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 | -78.346488 |
Energy at 298.15K | -78.349666 |
HF Energy | -78.040129 |
Nuclear repulsion energy | 33.070226 |
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 | 3186 | 3186 | 0.00 | |||
2 | Ag | 1710 | 1710 | 0.00 | |||
3 | Ag | 1380 | 1380 | 0.00 | |||
4 | Au | 1051 | 1051 | 0.00 | |||
5 | B1u | 3165 | 3165 | 12.66 | |||
6 | B1u | 1476 | 1476 | 5.60 | |||
7 | B2g | 948 | 948 | 0.00 | |||
8 | B2u | 3280 | 3280 | 22.73 | |||
9 | B2u | 831 | 831 | 0.19 | |||
10 | B3g | 3255 | 3255 | 0.00 | |||
11 | B3g | 1243 | 1243 | 0.00 | |||
12 | B3u | 974 | 974 | 77.51 |
A | B | C |
---|---|---|
4.79323 | 0.98835 | 0.81940 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.671 |
C2 | 0.000 | 0.000 | -0.671 |
H3 | 0.000 | 0.934 | 1.245 |
H4 | 0.000 | -0.934 | 1.245 |
H5 | 0.000 | -0.934 | -1.245 |
H6 | 0.000 | 0.934 | -1.245 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3424 | 1.0960 | 1.0960 | 2.1313 | 2.1313 | C2 | 1.3424 | 2.1313 | 2.1313 | 1.0960 | 1.0960 | H3 | 1.0960 | 2.1313 | 1.8681 | 3.1121 | 2.4891 | H4 | 1.0960 | 2.1313 | 1.8681 | 2.4891 | 3.1121 | H5 | 2.1313 | 1.0960 | 3.1121 | 2.4891 | 1.8681 | H6 | 2.1313 | 1.0960 | 2.4891 | 3.1121 | 1.8681 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.542 | C1 | C2 | H6 | 121.542 | |
C2 | C1 | H3 | 121.542 | C2 | C1 | H4 | 121.542 | |
H3 | C1 | H4 | 116.915 | H5 | C2 | H6 | 116.915 |