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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -88.364573 |
Energy at 298.15K | -88.364853 |
HF Energy | -87.866334 |
Nuclear repulsion energy | 115.828257 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1690 | 1649 | 94.44 | |||
2 | A1 | 927 | 905 | 134.25 | |||
3 | A1 | 549 | 536 | 2.82 | |||
4 | A1 | 388 | 378 | 2.74 | |||
5 | A1 | 245 | 239 | 0.34 | |||
6 | A2 | 143 | 139 | 0.00 | |||
7 | B1 | 492 | 480 | 11.11 | |||
8 | B1 | 311 | 303 | 0.36 | |||
9 | B2 | 1177 | 1149 | 109.76 | |||
10 | B2 | 931 | 908 | 97.43 | |||
11 | B2 | 426 | 416 | 0.22 | |||
12 | B2 | 174 | 170 | 3.60 |
A | B | C |
---|---|---|
0.07789 | 0.06708 | 0.03604 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.128 |
C2 | 0.000 | 0.000 | -0.234 |
F3 | 0.000 | 1.147 | 1.915 |
F4 | 0.000 | -1.147 | 1.915 |
Cl5 | 0.000 | 1.543 | -1.172 |
Cl6 | 0.000 | -1.543 | -1.172 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3616 | 1.3916 | 1.3916 | 2.7689 | 2.7689 | C2 | 1.3616 | 2.4363 | 2.4363 | 1.8053 | 1.8053 | F3 | 1.3916 | 2.4363 | 2.2945 | 3.1123 | 4.0945 | F4 | 1.3916 | 2.4363 | 2.2945 | 4.0945 | 3.1123 | Cl5 | 2.7689 | 1.8053 | 3.1123 | 4.0945 | 3.0851 | Cl6 | 2.7689 | 1.8053 | 4.0945 | 3.1123 | 3.0851 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.297 | C1 | C2 | Cl6 | 121.297 | |
C2 | C1 | F3 | 124.472 | C2 | C1 | F4 | 124.472 | |
F3 | C1 | F4 | 111.057 | Cl5 | C2 | Cl6 | 117.407 |