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 | -78.217435 |
Energy at 298.15K | -78.220594 |
HF Energy | -78.001643 |
Nuclear repulsion energy | 32.877508 |
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 | 3119 | 2974 | ||||
2 | Ag | 1664 | 1587 | ||||
3 | Ag | 1385 | 1321 | ||||
4 | Au | 1025 | 977 | ||||
5 | B1u | 3096 | 2953 | ||||
6 | B1u | 1519 | 1449 | ||||
7 | B2g | 922 | 879 | ||||
8 | B2u | 3201 | 3053 | ||||
9 | B2u | 854 | 815 | ||||
10 | B3g | 3173 | 3027 | ||||
11 | B3g | 1262 | 1204 | ||||
12 | B3u | 964 | 920 |
A | B | C |
---|---|---|
4.85193 | 0.96645 | 0.80592 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.679 |
C2 | 0.000 | 0.000 | -0.679 |
H3 | 0.000 | 0.928 | 1.259 |
H4 | 0.000 | -0.928 | 1.259 |
H5 | 0.000 | -0.928 | -1.259 |
H6 | 0.000 | 0.928 | -1.259 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3574 | 1.0947 | 1.0947 | 2.1484 | 2.1484 | C2 | 1.3574 | 2.1484 | 2.1484 | 1.0947 | 1.0947 | H3 | 1.0947 | 2.1484 | 1.8567 | 3.1282 | 2.5176 | H4 | 1.0947 | 2.1484 | 1.8567 | 2.5176 | 3.1282 | H5 | 2.1484 | 1.0947 | 3.1282 | 2.5176 | 1.8567 | H6 | 2.1484 | 1.0947 | 2.5176 | 3.1282 | 1.8567 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.999 | C1 | C2 | H6 | 121.999 | |
C2 | C1 | H3 | 121.999 | C2 | C1 | H4 | 121.999 | |
H3 | C1 | H4 | 116.002 | H5 | C2 | H6 | 116.002 |