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 | -1393.968185 |
Energy at 298.15K | -1393.970449 |
HF Energy | -1392.603753 |
Nuclear repulsion energy | 614.151738 |
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 | 1325 | 1259 | 0.00 | |||
2 | Ag | 1103 | 1049 | 0.00 | |||
3 | Ag | 718 | 682 | 0.00 | |||
4 | Ag | 459 | 437 | 0.00 | |||
5 | Ag | 366 | 348 | 0.00 | |||
6 | Ag | 265 | 252 | 0.00 | |||
7 | Au | 1236 | 1174 | 405.87 | |||
8 | Au | 391 | 372 | 0.56 | |||
9 | Au | 230 | 219 | 2.08 | |||
10 | Au | 73 | 69 | 0.28 | |||
11 | Bg | 1224 | 1163 | 0.00 | |||
12 | Bg | 556 | 528 | 0.00 | |||
13 | Bg | 338 | 321 | 0.00 | |||
14 | Bu | 1171 | 1113 | 405.38 | |||
15 | Bu | 881 | 837 | 392.35 | |||
16 | Bu | 617 | 587 | 13.60 | |||
17 | Bu | 451 | 429 | 1.54 | |||
18 | Bu | 177 | 168 | 1.52 |
A | B | C |
---|---|---|
0.07402 | 0.03891 | 0.03500 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.236 | 0.740 | 0.000 |
C2 | 0.236 | -0.740 | 0.000 |
Cl3 | -1.995 | 0.808 | 0.000 |
Cl4 | 1.995 | -0.808 | 0.000 |
F5 | 0.236 | 1.349 | 1.088 |
F6 | 0.236 | 1.349 | -1.088 |
F7 | -0.236 | -1.349 | 1.088 |
F8 | -0.236 | -1.349 | -1.088 |
C1 | C2 | Cl3 | Cl4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5532 | 1.7603 | 2.7156 | 1.3335 | 1.3335 | 2.3552 | 2.3552 | C2 | 1.5532 | 2.7156 | 1.7603 | 2.3552 | 2.3552 | 1.3335 | 1.3335 | Cl3 | 1.7603 | 2.7156 | 4.3051 | 2.5405 | 2.5405 | 2.9885 | 2.9885 | Cl4 | 2.7156 | 1.7603 | 4.3051 | 2.9885 | 2.9885 | 2.5405 | 2.5405 | F5 | 1.3335 | 2.3552 | 2.5405 | 2.9885 | 2.1765 | 2.7387 | 3.4982 | F6 | 1.3335 | 2.3552 | 2.5405 | 2.9885 | 2.1765 | 3.4982 | 2.7387 | F7 | 2.3552 | 1.3335 | 2.9885 | 2.5405 | 2.7387 | 3.4982 | 2.1765 | F8 | 2.3552 | 1.3335 | 2.9885 | 2.5405 | 3.4982 | 2.7387 | 2.1765 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl4 | 109.927 | C1 | C2 | F7 | 109.116 | |
C1 | C2 | F8 | 109.116 | C2 | C1 | Cl3 | 109.927 | |
C2 | C1 | F5 | 109.116 | C2 | C1 | F6 | 109.116 | |
Cl3 | C1 | F5 | 109.637 | Cl3 | C1 | F6 | 109.637 | |
Cl4 | C2 | F7 | 109.637 | Cl4 | C2 | F8 | 109.637 | |
F5 | C1 | F6 | 109.392 | F7 | C2 | F8 | 109.392 |