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 | -78.194379 |
Energy at 298.15K | -78.197521 |
HF Energy | -78.010061 |
Nuclear repulsion energy | 32.881123 |
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 | 3175 | 2934 | 0.00 | |||
2 | Ag | 1689 | 1560 | 0.00 | |||
3 | Ag | 1396 | 1290 | 0.00 | |||
4 | Au | 1040 | 961 | 0.00 | |||
5 | B1u | 3142 | 2903 | 26.84 | |||
6 | B1u | 1518 | 1403 | 10.63 | |||
7 | B2g | 866 | 800 | 0.00 | |||
8 | B2u | 3272 | 3023 | 65.33 | |||
9 | B2u | 835 | 772 | 2.40 | |||
10 | B3g | 3237 | 2991 | 0.00 | |||
11 | B3g | 1271 | 1174 | 0.00 | |||
12 | B3u | 973 | 899 | 131.77 |
A | B | C |
---|---|---|
4.84422 | 0.96663 | 0.80584 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.680 |
C2 | 0.000 | 0.000 | -0.680 |
H3 | 0.000 | 0.929 | 1.255 |
H4 | 0.000 | -0.929 | 1.255 |
H5 | 0.000 | -0.929 | -1.255 |
H6 | 0.000 | 0.929 | -1.255 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3594 | 1.0929 | 1.0929 | 2.1465 | 2.1465 | C2 | 1.3594 | 2.1465 | 2.1465 | 1.0929 | 1.0929 | H3 | 1.0929 | 2.1465 | 1.8582 | 3.1234 | 2.5105 | H4 | 1.0929 | 2.1465 | 1.8582 | 2.5105 | 3.1234 | H5 | 2.1465 | 1.0929 | 3.1234 | 2.5105 | 1.8582 | H6 | 2.1465 | 1.0929 | 2.5105 | 3.1234 | 1.8582 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.778 | C1 | C2 | H6 | 121.778 | |
C2 | C1 | H3 | 121.778 | C2 | C1 | H4 | 121.778 | |
H3 | C1 | H4 | 116.444 | H5 | C2 | H6 | 116.444 |