Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -834.951579 |
Energy at 298.15K | |
HF Energy | -833.646679 |
Nuclear repulsion energy | 293.856393 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 1847 | 1752 | ||||
2 | A' | 1376 | 1305 | ||||
3 | A' | 1250 | 1186 | ||||
4 | A' | 1076 | 1021 | ||||
5 | A' | 703 | 667 | ||||
6 | A' | 521 | 494 | ||||
7 | A' | 464 | 440 | ||||
8 | A' | 346 | 328 | ||||
9 | A' | 189 | 179 | ||||
10 | A" | 543 | 515 | ||||
11 | A" | 377 | 357 | ||||
12 | A" | 171 | 162 |
A | B | C |
---|---|---|
0.14955 | 0.07508 | 0.04999 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.685 | -0.666 | 0.000 |
C2 | 0.000 | 0.476 | 0.000 |
F3 | -1.999 | -0.721 | 0.000 |
F4 | -0.128 | -1.856 | 0.000 |
F5 | -0.639 | 1.643 | 0.000 |
Cl6 | 1.707 | 0.562 | 0.000 |
C1 | C2 | F3 | F4 | F5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3322 | 1.3150 | 1.3136 | 2.3102 | 2.6892 | C2 | 1.3322 | 2.3304 | 2.3355 | 1.3309 | 1.7089 | F3 | 1.3150 | 2.3304 | 2.1881 | 2.7280 | 3.9220 | F4 | 1.3136 | 2.3355 | 2.1881 | 3.5365 | 3.0357 | F5 | 2.3102 | 1.3309 | 2.7280 | 3.5365 | 2.5831 | Cl6 | 2.6892 | 1.7089 | 3.9220 | 3.0357 | 2.5831 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 120.334 | C1 | C2 | Cl6 | 123.854 | |
C2 | C1 | F3 | 123.361 | C2 | C1 | F4 | 123.947 | |
F3 | C1 | F4 | 112.692 | F5 | C2 | Cl6 | 115.812 |