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 | -1393.795517 |
Energy at 298.15K | -1393.797763 |
HF Energy | -1392.495637 |
Nuclear repulsion energy | 611.921392 |
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 | 1358 | 1300 | 0.00 | |||
2 | Ag | 1113 | 1065 | 0.00 | |||
3 | Ag | 718 | 687 | 0.00 | |||
4 | Ag | 455 | 435 | 0.00 | |||
5 | Ag | 367 | 351 | 0.00 | |||
6 | Ag | 261 | 250 | 0.00 | |||
7 | Au | 1284 | 1229 | 409.28 | |||
8 | Au | 384 | 368 | 1.04 | |||
9 | Au | 224 | 214 | 2.25 | |||
10 | Au | 70 | 67 | 0.21 | |||
11 | Bg | 1274 | 1219 | 0.00 | |||
12 | Bg | 554 | 530 | 0.00 | |||
13 | Bg | 331 | 317 | 0.00 | |||
14 | Bu | 1197 | 1145 | 397.59 | |||
15 | Bu | 873 | 835 | 355.58 | |||
16 | Bu | 619 | 593 | 13.73 | |||
17 | Bu | 447 | 427 | 2.40 | |||
18 | Bu | 172 | 165 | 1.47 |
A | B | C |
---|---|---|
0.07377 | 0.03854 | 0.03465 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.239 | 0.738 | 0.000 |
C2 | 0.239 | -0.738 | 0.000 |
Cl3 | -2.008 | 0.818 | 0.000 |
Cl4 | 2.008 | -0.818 | 0.000 |
F5 | 0.239 | 1.352 | 1.087 |
F6 | 0.239 | 1.352 | -1.087 |
F7 | -0.239 | -1.352 | 1.087 |
F8 | -0.239 | -1.352 | -1.087 |
C1 | C2 | Cl3 | Cl4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5522 | 1.7705 | 2.7331 | 1.3364 | 1.3364 | 2.3563 | 2.3563 | C2 | 1.5522 | 2.7331 | 1.7705 | 2.3563 | 2.3563 | 1.3364 | 1.3364 | Cl3 | 1.7705 | 2.7331 | 4.3359 | 2.5519 | 2.5519 | 3.0035 | 3.0035 | Cl4 | 2.7331 | 1.7705 | 4.3359 | 3.0035 | 3.0035 | 2.5519 | 2.5519 | F5 | 1.3364 | 2.3563 | 2.5519 | 3.0035 | 2.1736 | 2.7463 | 3.5023 | F6 | 1.3364 | 2.3563 | 2.5519 | 3.0035 | 2.1736 | 3.5023 | 2.7463 | F7 | 2.3563 | 1.3364 | 3.0035 | 2.5519 | 2.7463 | 3.5023 | 2.1736 | F8 | 2.3563 | 1.3364 | 3.0035 | 2.5519 | 3.5023 | 2.7463 | 2.1736 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl4 | 110.507 | C1 | C2 | F7 | 109.086 | |
C1 | C2 | F8 | 109.086 | C2 | C1 | Cl3 | 110.507 | |
C2 | C1 | F5 | 109.086 | C2 | C1 | F6 | 109.086 | |
Cl3 | C1 | F5 | 109.654 | Cl3 | C1 | F6 | 109.654 | |
Cl4 | C2 | F7 | 109.654 | Cl4 | C2 | F8 | 109.654 | |
F5 | C1 | F6 | 108.825 | F7 | C2 | F8 | 108.825 |