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 | -1914.555521 |
Energy at 298.15K | -1914.555556 |
HF Energy | -1913.718555 |
Nuclear repulsion energy | 491.337900 |
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 | 1615 | 1530 | 0.00 | |||
2 | Ag | 458 | 434 | 0.00 | |||
3 | Ag | 246 | 233 | 0.00 | |||
4 | Au | 96 | 91 | 0.00 | |||
5 | B1u | 793 | 751 | 65.28 | |||
6 | B1u | 325 | 308 | 0.04 | |||
7 | B2g | 489 | 464 | 0.00 | |||
8 | B2u | 931 | 883 | 184.75 | |||
9 | B2u | 183 | 174 | 0.79 | |||
10 | B3g | 1019 | 966 | 0.00 | |||
11 | B3g | 351 | 333 | 0.00 | |||
12 | B3u | 287 | 272 | 0.94 |
A | B | C |
---|---|---|
0.05670 | 0.04612 | 0.02543 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.673 |
C2 | 0.000 | 0.000 | -0.673 |
Cl3 | 0.000 | 1.458 | 1.592 |
Cl4 | 0.000 | -1.458 | 1.592 |
Cl5 | 0.000 | -1.458 | -1.592 |
Cl6 | 0.000 | 1.458 | -1.592 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3456 | 1.7237 | 1.7237 | 2.6938 | 2.6938 | C2 | 1.3456 | 2.6938 | 2.6938 | 1.7237 | 1.7237 | Cl3 | 1.7237 | 2.6938 | 2.9159 | 4.3179 | 3.1847 | Cl4 | 1.7237 | 2.6938 | 2.9159 | 3.1847 | 4.3179 | Cl5 | 2.6938 | 1.7237 | 4.3179 | 3.1847 | 2.9159 | Cl6 | 2.6938 | 1.7237 | 3.1847 | 4.3179 | 2.9159 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 122.241 | C1 | C2 | Cl6 | 122.241 | |
C2 | C1 | Cl3 | 122.241 | C2 | C1 | Cl4 | 122.241 | |
Cl3 | C1 | Cl4 | 115.518 | Cl5 | C2 | Cl6 | 115.518 |