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 | -1393.697742 |
Energy at 298.15K | -1393.699896 |
HF Energy | -1392.428422 |
Nuclear repulsion energy | 611.931878 |
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 | 1347 | 1296 | ||||
2 | Ag | 1120 | 1077 | ||||
3 | Ag | 707 | 680 | ||||
4 | Ag | 450 | 433 | ||||
5 | Ag | 359 | 345 | ||||
6 | Ag | 262 | 252 | ||||
7 | Au | 1260 | 1212 | ||||
8 | Au | 381 | 367 | ||||
9 | Au | 222 | 214 | ||||
10 | Au | 71 | 69 | ||||
11 | Bg | 1252 | 1204 | ||||
12 | Bg | 553 | 532 | ||||
13 | Bg | 330 | 317 | ||||
14 | Bu | 1183 | 1138 | ||||
15 | Bu | 875 | 842 | ||||
16 | Bu | 599 | 576 | ||||
17 | Bu | 440 | 423 | ||||
18 | Bu | 173 | 167 |
A | B | C |
---|---|---|
0.07335 | 0.03869 | 0.03487 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.243 | 0.732 | 0.000 |
C2 | 0.243 | -0.732 | 0.000 |
Cl3 | -2.002 | 0.810 | 0.000 |
Cl4 | 2.002 | -0.810 | 0.000 |
F5 | 0.243 | 1.350 | 1.095 |
F6 | 0.243 | 1.350 | -1.095 |
F7 | -0.243 | -1.350 | 1.095 |
F8 | -0.243 | -1.350 | -1.095 |
C1 | C2 | Cl3 | Cl4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5424 | 1.7608 | 2.7237 | 1.3474 | 1.3474 | 2.3519 | 2.3519 | C2 | 1.5424 | 2.7237 | 1.7608 | 2.3519 | 2.3519 | 1.3474 | 1.3474 | Cl3 | 1.7608 | 2.7237 | 4.3195 | 2.5550 | 2.5550 | 2.9931 | 2.9931 | Cl4 | 2.7237 | 1.7608 | 4.3195 | 2.9931 | 2.9931 | 2.5550 | 2.5550 | F5 | 1.3474 | 2.3519 | 2.5550 | 2.9931 | 2.1891 | 2.7427 | 3.5092 | F6 | 1.3474 | 2.3519 | 2.5550 | 2.9931 | 2.1891 | 3.5092 | 2.7427 | F7 | 2.3519 | 1.3474 | 2.9931 | 2.5550 | 2.7427 | 3.5092 | 2.1891 | F8 | 2.3519 | 1.3474 | 2.9931 | 2.5550 | 3.5092 | 2.7427 | 2.1891 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl4 | 110.912 | C1 | C2 | F7 | 108.757 | |
C1 | C2 | F8 | 108.757 | C2 | C1 | Cl3 | 110.912 | |
C2 | C1 | F5 | 108.757 | C2 | C1 | F6 | 108.757 | |
Cl3 | C1 | F5 | 109.859 | Cl3 | C1 | F6 | 109.859 | |
Cl4 | C2 | F7 | 109.859 | Cl4 | C2 | F8 | 109.859 | |
F5 | C1 | F6 | 108.648 | F7 | C2 | F8 | 108.648 |