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 | -137.049305 |
Energy at 298.15K | -137.051414 |
HF Energy | -135.805387 |
Nuclear repulsion energy | 239.304476 |
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 | 1315 | 1253 | 0.00 | |||
2 | Ag | 1095 | 1044 | 0.00 | |||
3 | Ag | 700 | 667 | 0.00 | |||
4 | Ag | 451 | 430 | 0.00 | |||
5 | Ag | 356 | 339 | 0.00 | |||
6 | Ag | 256 | 244 | 0.00 | |||
7 | Au | 1201 | 1144 | 400.93 | |||
8 | Au | 375 | 357 | 0.47 | |||
9 | Au | 222 | 212 | 1.79 | |||
10 | Au | 69 | 66 | 0.36 | |||
11 | Bg | 1189 | 1133 | 0.00 | |||
12 | Bg | 541 | 515 | 0.00 | |||
13 | Bg | 321 | 306 | 0.00 | |||
14 | Bu | 1145 | 1091 | 401.71 | |||
15 | Bu | 875 | 834 | 354.87 | |||
16 | Bu | 600 | 571 | 12.82 | |||
17 | Bu | 438 | 417 | 2.89 | |||
18 | Bu | 168 | 161 | 1.35 |
A | B | C |
---|---|---|
0.07239 | 0.03814 | 0.03428 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.246 | 0.744 | 0.000 |
C2 | 0.246 | -0.744 | 0.000 |
Cl3 | -2.009 | 0.831 | 0.000 |
Cl4 | 2.009 | -0.831 | 0.000 |
F5 | 0.246 | 1.367 | 1.097 |
F6 | 0.246 | 1.367 | -1.097 |
F7 | -0.246 | -1.367 | 1.097 |
F8 | -0.246 | -1.367 | -1.097 |
C1 | C2 | Cl3 | Cl4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5667 | 1.7649 | 2.7502 | 1.3545 | 1.3545 | 2.3789 | 2.3789 | C2 | 1.5667 | 2.7502 | 1.7649 | 2.3789 | 2.3789 | 1.3545 | 1.3545 | Cl3 | 1.7649 | 2.7502 | 4.3477 | 2.5641 | 2.5641 | 3.0237 | 3.0237 | Cl4 | 2.7502 | 1.7649 | 4.3477 | 3.0237 | 3.0237 | 2.5641 | 2.5641 | F5 | 1.3545 | 2.3789 | 2.5641 | 3.0237 | 2.1949 | 2.7776 | 3.5402 | F6 | 1.3545 | 2.3789 | 2.5641 | 3.0237 | 2.1949 | 3.5402 | 2.7776 | F7 | 2.3789 | 1.3545 | 3.0237 | 2.5641 | 2.7776 | 3.5402 | 2.1949 | F8 | 2.3789 | 1.3545 | 3.0237 | 2.5641 | 3.5402 | 2.7776 | 2.1949 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl4 | 111.139 | C1 | C2 | F7 | 108.830 | |
C1 | C2 | F8 | 108.830 | C2 | C1 | Cl3 | 111.139 | |
C2 | C1 | F5 | 108.830 | C2 | C1 | F6 | 108.830 | |
Cl3 | C1 | F5 | 109.872 | Cl3 | C1 | F6 | 109.872 | |
Cl4 | C2 | F7 | 109.872 | Cl4 | C2 | F8 | 109.872 | |
F5 | C1 | F6 | 108.237 | F7 | C2 | F8 | 108.237 |