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 | -472.750925 |
Energy at 298.15K | -472.754763 |
HF Energy | -472.070973 |
Nuclear repulsion energy | 260.820105 |
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 | 3123 | 3029 | ||||
2 | Ag | 1491 | 1446 | ||||
3 | Ag | 1140 | 1105 | ||||
4 | Ag | 1091 | 1058 | ||||
5 | Ag | 589 | 571 | ||||
6 | Ag | 342 | 332 | ||||
7 | Au | 1425 | 1382 | ||||
8 | Au | 1189 | 1153 | ||||
9 | Au | 181 | 176 | ||||
10 | Au | 83 | 81 | ||||
11 | Bg | 1446 | 1402 | ||||
12 | Bg | 1146 | 1111 | ||||
13 | Bg | 467 | 452 | ||||
14 | Bu | 3138 | 3043 | ||||
15 | Bu | 1357 | 1317 | ||||
16 | Bu | 1115 | 1082 | ||||
17 | Bu | 507 | 492 | ||||
18 | Bu | 382 | 370 |
A | B | C |
---|---|---|
0.15867 | 0.10393 | 0.06646 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.253 | 0.718 | 0.000 |
C2 | 0.253 | -0.718 | 0.000 |
H3 | -1.345 | 0.752 | 0.000 |
H4 | 1.345 | -0.752 | 0.000 |
F5 | 0.253 | 1.351 | 1.140 |
F6 | 0.253 | 1.351 | -1.140 |
F7 | -0.253 | -1.351 | 1.140 |
F8 | -0.253 | -1.351 | -1.140 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5224 | 1.0921 | 2.1710 | 1.3991 | 1.3991 | 2.3621 | 2.3621 | C2 | 1.5224 | 2.1710 | 1.0921 | 2.3621 | 2.3621 | 1.3991 | 1.3991 | H3 | 1.0921 | 2.1710 | 3.0812 | 2.0524 | 2.0524 | 2.6292 | 2.6292 | H4 | 2.1710 | 1.0921 | 3.0812 | 2.6292 | 2.6292 | 2.0524 | 2.0524 | F5 | 1.3991 | 2.3621 | 2.0524 | 2.6292 | 2.2809 | 2.7484 | 3.5716 | F6 | 1.3991 | 2.3621 | 2.0524 | 2.6292 | 2.2809 | 3.5716 | 2.7484 | F7 | 2.3621 | 1.3991 | 2.6292 | 2.0524 | 2.7484 | 3.5716 | 2.2809 | F8 | 2.3621 | 1.3991 | 2.6292 | 2.0524 | 3.5716 | 2.7484 | 2.2809 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.208 | C1 | C2 | F7 | 107.831 | |
C1 | C2 | F8 | 107.831 | C2 | C1 | H3 | 111.208 | |
C2 | C1 | F5 | 107.831 | C2 | C1 | F6 | 107.831 | |
H3 | C1 | F5 | 110.343 | H3 | C1 | F6 | 110.343 | |
H4 | C2 | F7 | 110.343 | H4 | C2 | F8 | 110.343 | |
F5 | C1 | F6 | 109.202 | F7 | C2 | F8 | 109.202 |