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 | -1386.635888 |
Energy at 298.15K | -1386.637862 |
HF Energy | -1385.694234 |
Nuclear repulsion energy | 606.631346 |
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 | 1268 | 1213 | 0.00 | |||
2 | Ag | 1076 | 1029 | 0.00 | |||
3 | Ag | 678 | 648 | 0.00 | |||
4 | Ag | 430 | 411 | 0.00 | |||
5 | Ag | 349 | 334 | 0.00 | |||
6 | Ag | 264 | 253 | 0.00 | |||
7 | Au | 1290 | 1234 | 215.15 | |||
8 | Au | 363 | 347 | 2.72 | |||
9 | Au | 205 | 196 | 3.47 | |||
10 | Au | 58 | 56 | 0.36 | |||
11 | Bg | 1259 | 1204 | 0.00 | |||
12 | Bg | 526 | 504 | 0.00 | |||
13 | Bg | 314 | 300 | 0.00 | |||
14 | Bu | 1173 | 1122 | 259.96 | |||
15 | Bu | 842 | 805 | 347.22 | |||
16 | Bu | 575 | 550 | 20.46 | |||
17 | Bu | 418 | 400 | 4.21 | |||
18 | Bu | 170 | 163 | 3.40 |
A | B | C |
---|---|---|
0.07130 | 0.03828 | 0.03468 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.245 | 0.730 | 0.000 |
C2 | 0.245 | -0.730 | 0.000 |
Cl3 | -2.012 | 0.795 | 0.000 |
Cl4 | 2.012 | -0.795 | 0.000 |
F5 | 0.245 | 1.357 | 1.120 |
F6 | 0.245 | 1.357 | -1.120 |
F7 | -0.245 | -1.357 | 1.120 |
F8 | -0.245 | -1.357 | -1.120 |
C1 | C2 | Cl3 | Cl4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5410 | 1.7682 | 2.7251 | 1.3740 | 1.3740 | 2.3685 | 2.3685 | C2 | 1.5410 | 2.7251 | 1.7682 | 2.3685 | 2.3685 | 1.3740 | 1.3740 | Cl3 | 1.7682 | 2.7251 | 4.3278 | 2.5822 | 2.5822 | 3.0013 | 3.0013 | Cl4 | 2.7251 | 1.7682 | 4.3278 | 3.0013 | 3.0013 | 2.5822 | 2.5822 | F5 | 1.3740 | 2.3685 | 2.5822 | 3.0013 | 2.2403 | 2.7572 | 3.5526 | F6 | 1.3740 | 2.3685 | 2.5822 | 3.0013 | 2.2403 | 3.5526 | 2.7572 | F7 | 2.3685 | 1.3740 | 3.0013 | 2.5822 | 2.7572 | 3.5526 | 2.2403 | F8 | 2.3685 | 1.3740 | 3.0013 | 2.5822 | 3.5526 | 2.7572 | 2.2403 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl4 | 110.684 | C1 | C2 | F7 | 108.552 | |
C1 | C2 | F8 | 108.552 | C2 | C1 | Cl3 | 110.684 | |
C2 | C1 | F5 | 108.552 | C2 | C1 | F6 | 108.552 | |
Cl3 | C1 | F5 | 109.895 | Cl3 | C1 | F6 | 109.895 | |
Cl4 | C2 | F7 | 109.895 | Cl4 | C2 | F8 | 109.895 | |
F5 | C1 | F6 | 109.225 | F7 | C2 | F8 | 109.225 |