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 | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -991.326975 |
Energy at 298.15K | -991.328659 |
HF Energy | -991.018885 |
Nuclear repulsion energy | 167.988013 |
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 | 3264 | 3163 | 0.00 | |||
2 | Ag | 1656 | 1605 | 0.00 | |||
3 | Ag | 1300 | 1260 | 0.00 | |||
4 | Ag | 752 | 729 | 0.00 | |||
5 | Ag | 315 | 306 | 0.00 | |||
6 | Au | 949 | 920 | 90.89 | |||
7 | Au | 199 | 193 | 1.58 | |||
8 | Bg | 811 | 786 | 0.00 | |||
9 | Bu | 3257 | 3156 | 7.07 | |||
10 | Bu | 1228 | 1190 | 27.50 | |||
11 | Bu | 703 | 681 | 75.75 | |||
12 | Bu | 221 | 214 | 5.45 |
A | B | C |
---|---|---|
1.67718 | 0.04673 | 0.04546 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.663 | 0.000 |
C2 | 0.000 | -0.663 | 0.000 |
H3 | 0.870 | 1.306 | 0.000 |
H4 | -0.870 | -1.306 | 0.000 |
Cl5 | -1.608 | 1.579 | 0.000 |
Cl6 | 1.608 | -1.579 | 0.000 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3258 | 1.0821 | 2.1529 | 1.8509 | 2.7592 | C2 | 1.3258 | 2.1529 | 1.0821 | 2.7592 | 1.8509 | H3 | 1.0821 | 2.1529 | 3.1391 | 2.4932 | 2.9784 | H4 | 2.1529 | 1.0821 | 3.1391 | 2.9784 | 2.4932 | Cl5 | 1.8509 | 2.7592 | 2.4932 | 2.9784 | 4.5078 | Cl6 | 2.7592 | 1.8509 | 2.9784 | 2.4932 | 4.5078 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 126.486 | C1 | C2 | Cl6 | 119.670 | |
C2 | C1 | H3 | 126.486 | C2 | C1 | Cl5 | 119.670 | |
H3 | C1 | Cl5 | 113.845 | H4 | C2 | Cl6 | 113.845 |
Electronic state