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 | -78.211866 |
Energy at 298.15K | -78.215039 |
HF Energy | -78.002138 |
Nuclear repulsion energy | 32.950286 |
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 | 3136 | 2957 | 0.00 | |||
2 | Ag | 1684 | 1588 | 0.00 | |||
3 | Ag | 1399 | 1320 | 0.00 | |||
4 | Au | 1037 | 978 | 0.00 | |||
5 | B1u | 3113 | 2936 | 21.01 | |||
6 | B1u | 1527 | 1440 | 4.36 | |||
7 | B2g | 944 | 890 | 0.00 | |||
8 | B2u | 3216 | 3033 | 45.86 | |||
9 | B2u | 861 | 812 | 0.98 | |||
10 | B3g | 3189 | 3007 | 0.00 | |||
11 | B3g | 1269 | 1197 | 0.00 | |||
12 | B3u | 978 | 922 | 95.90 |
A | B | C |
---|---|---|
4.86581 | 0.97174 | 0.80998 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.677 |
C2 | 0.000 | 0.000 | -0.677 |
H3 | 0.000 | 0.927 | 1.256 |
H4 | 0.000 | -0.927 | 1.256 |
H5 | 0.000 | -0.927 | -1.256 |
H6 | 0.000 | 0.927 | -1.256 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3532 | 1.0933 | 1.0933 | 2.1436 | 2.1436 | C2 | 1.3532 | 2.1436 | 2.1436 | 1.0933 | 1.0933 | H3 | 1.0933 | 2.1436 | 1.8541 | 3.1225 | 2.5124 | H4 | 1.0933 | 2.1436 | 1.8541 | 2.5124 | 3.1225 | H5 | 2.1436 | 1.0933 | 3.1225 | 2.5124 | 1.8541 | H6 | 2.1436 | 1.0933 | 2.5124 | 3.1225 | 1.8541 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 122.015 | C1 | C2 | H6 | 122.015 | |
C2 | C1 | H3 | 122.015 | C2 | C1 | H4 | 122.015 | |
H3 | C1 | H4 | 115.969 | H5 | C2 | H6 | 115.969 |