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 | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -1145.356080 |
Energy at 298.15K | -1145.356592 |
HF Energy | -1144.461296 |
Nuclear repulsion energy | 324.512819 |
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 | 1805 | 1719 | 0.00 | |||
2 | Ag | 1094 | 1042 | 0.00 | |||
3 | Ag | 617 | 588 | 0.00 | |||
4 | Ag | 431 | 410 | 0.00 | |||
5 | Ag | 294 | 280 | 0.00 | |||
6 | Au | 392 | 374 | 16.05 | |||
7 | Au | 35 | 34 | 0.38 | |||
8 | Bg | 734 | 699 | 0.00 | |||
9 | Bu | 1826 | 1740 | 333.92 | |||
10 | Bu | 773 | 736 | 522.03 | |||
11 | Bu | 496 | 473 | 8.56 | |||
12 | Bu | 210 | 200 | 4.35 |
A | B | C |
---|---|---|
0.16106 | 0.04986 | 0.03808 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.174 | 0.759 | 0.000 |
C2 | 0.174 | -0.759 | 0.000 |
O3 | -1.285 | 1.204 | 0.000 |
O4 | 1.285 | -1.204 | 0.000 |
Cl5 | 1.285 | 1.747 | 0.000 |
Cl6 | -1.285 | -1.747 | 0.000 |
C1 | C2 | O3 | O4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.5574 | 1.1967 | 2.4464 | 1.7626 | 2.7410 | C2 | 1.5574 | 2.4464 | 1.1967 | 2.7410 | 1.7626 | O3 | 1.1967 | 2.4464 | 3.5226 | 2.6269 | 2.9514 | O4 | 2.4464 | 1.1967 | 3.5226 | 2.9514 | 2.6269 | Cl5 | 1.7626 | 2.7410 | 2.6269 | 2.9514 | 4.3375 | Cl6 | 2.7410 | 1.7626 | 2.9514 | 2.6269 | 4.3375 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 124.800 | C1 | C2 | Cl6 | 111.150 | |
C2 | C1 | O3 | 124.800 | C2 | C1 | Cl5 | 111.150 | |
O3 | C1 | Cl5 | 124.050 | O4 | C2 | Cl6 | 124.050 |