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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -834.222924 |
Energy at 298.15K | |
HF Energy | -833.461840 |
Nuclear repulsion energy | 295.427049 |
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' | 1996 | 1848 | 61.50 | |||
2 | A' | 1463 | 1354 | 160.66 | |||
3 | A' | 1323 | 1225 | 216.31 | |||
4 | A' | 1143 | 1058 | 255.76 | |||
5 | A' | 737 | 682 | 3.63 | |||
6 | A' | 542 | 502 | 1.19 | |||
7 | A' | 485 | 449 | 1.05 | |||
8 | A' | 355 | 329 | 1.60 | |||
9 | A' | 197 | 182 | 3.50 | |||
10 | A" | 609 | 564 | 4.88 | |||
11 | A" | 407 | 377 | 3.68 | |||
12 | A" | 184 | 170 | 0.04 |
A | B | C |
---|---|---|
0.15146 | 0.07582 | 0.05053 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.675 | -0.665 | 0.000 |
C2 | 0.000 | 0.463 | 0.000 |
F3 | -1.985 | -0.721 | 0.000 |
F4 | -0.118 | -1.852 | 0.000 |
F5 | -0.651 | 1.622 | 0.000 |
Cl6 | 1.696 | 0.575 | 0.000 |
C1 | C2 | F3 | F4 | F5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3148 | 1.3110 | 1.3104 | 2.2873 | 2.6757 | C2 | 1.3148 | 2.3112 | 2.3177 | 1.3290 | 1.6997 | F3 | 1.3110 | 2.3112 | 2.1819 | 2.6963 | 3.9023 | F4 | 1.3104 | 2.3177 | 2.1819 | 3.5140 | 3.0300 | F5 | 2.2873 | 1.3290 | 2.6963 | 3.5140 | 2.5696 | Cl6 | 2.6757 | 1.6997 | 3.9023 | 3.0300 | 2.5696 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 119.801 | C1 | C2 | Cl6 | 124.665 | |
C2 | C1 | F3 | 123.335 | C2 | C1 | F4 | 123.982 | |
F3 | C1 | F4 | 112.683 | F5 | C2 | Cl6 | 115.534 |