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 | -1194.412413 |
Energy at 298.15K | -1194.412992 |
HF Energy | -1193.517434 |
Nuclear repulsion energy | 349.248466 |
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 | 1824 | 1719 | 0.00 | |||
2 | Ag | 1244 | 1172 | 0.00 | |||
3 | Ag | 650 | 612 | 0.00 | |||
4 | Ag | 437 | 412 | 0.00 | |||
5 | Ag | 296 | 279 | 0.00 | |||
6 | Au | 365 | 344 | 1.89 | |||
7 | Au | 134 | 127 | 0.44 | |||
8 | Bg | 549 | 518 | 0.00 | |||
9 | Bu | 1248 | 1176 | 294.18 | |||
10 | Bu | 923 | 870 | 160.17 | |||
11 | Bu | 434 | 409 | 5.56 | |||
12 | Bu | 180 | 170 | 2.60 |
A | B | C |
---|---|---|
0.14232 | 0.04992 | 0.03696 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.051 | 0.665 | 0.000 |
C2 | 0.051 | -0.665 | 0.000 |
F3 | -1.260 | 1.248 | 0.000 |
F4 | 1.260 | -1.248 | 0.000 |
Cl5 | 1.260 | 1.753 | 0.000 |
Cl6 | -1.260 | -1.753 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3330 | 1.3426 | 2.3191 | 1.7041 | 2.7027 | C2 | 1.3330 | 2.3191 | 1.3426 | 2.7027 | 1.7041 | F3 | 1.3426 | 2.3191 | 3.5476 | 2.5706 | 3.0008 | F4 | 2.3191 | 1.3426 | 3.5476 | 3.0008 | 2.5706 | Cl5 | 1.7041 | 2.7027 | 2.5706 | 3.0008 | 4.3175 | Cl6 | 2.7027 | 1.7041 | 3.0008 | 2.5706 | 4.3175 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.170 | C1 | C2 | Cl6 | 125.279 | |
C2 | C1 | F3 | 120.170 | C2 | C1 | Cl5 | 125.279 | |
F3 | C1 | Cl5 | 114.552 | F4 | C2 | Cl6 | 114.552 |