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 | -1294.624373 |
Energy at 298.15K | -1294.627377 |
HF Energy | -1293.592952 |
Nuclear repulsion energy | 491.372150 |
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' | 3211 | 3028 | 2.40 | |||
2 | A' | 1403 | 1323 | 73.22 | |||
3 | A' | 1346 | 1269 | 188.51 | |||
4 | A' | 1205 | 1136 | 182.40 | |||
5 | A' | 904 | 853 | 28.48 | |||
6 | A' | 799 | 754 | 11.92 | |||
7 | A' | 681 | 642 | 30.12 | |||
8 | A' | 524 | 494 | 6.72 | |||
9 | A' | 392 | 370 | 1.13 | |||
10 | A' | 274 | 259 | 0.50 | |||
11 | A' | 220 | 207 | 1.12 | |||
12 | A" | 1325 | 1249 | 1.19 | |||
13 | A" | 1268 | 1196 | 214.87 | |||
14 | A" | 891 | 840 | 116.22 | |||
15 | A" | 561 | 529 | 4.01 | |||
16 | A" | 362 | 342 | 0.01 | |||
17 | A" | 194 | 183 | 1.74 | |||
18 | A" | 81 | 76 | 0.03 |
A | B | C |
---|---|---|
0.06942 | 0.05652 | 0.03783 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.571 | -0.334 | 0.000 |
C2 | -0.173 | 1.004 | 0.000 |
H3 | 1.641 | -0.123 | 0.000 |
Cl4 | 0.182 | -1.237 | 1.465 |
Cl5 | 0.182 | -1.237 | -1.465 |
F6 | -1.498 | 0.833 | 0.000 |
F7 | 0.182 | 1.703 | 1.091 |
F8 | 0.182 | 1.703 | -1.091 |
C1 | C2 | H3 | Cl4 | Cl5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5315 | 1.0900 | 1.7641 | 1.7641 | 2.3755 | 2.3433 | 2.3433 | C2 | 1.5315 | 2.1352 | 2.7006 | 2.7006 | 1.3358 | 1.3430 | 1.3430 | H3 | 1.0900 | 2.1352 | 2.3484 | 2.3484 | 3.2806 | 2.5791 | 2.5791 | Cl4 | 1.7641 | 2.7006 | 2.3484 | 2.9302 | 3.0414 | 2.9628 | 3.8951 | Cl5 | 1.7641 | 2.7006 | 2.3484 | 2.9302 | 3.0414 | 3.8951 | 2.9628 | F6 | 2.3755 | 1.3358 | 3.2806 | 3.0414 | 3.0414 | 2.1832 | 2.1832 | F7 | 2.3433 | 1.3430 | 2.5791 | 2.9628 | 3.8951 | 2.1832 | 2.1822 | F8 | 2.3433 | 1.3430 | 2.5791 | 3.8951 | 2.9628 | 2.1832 | 2.1822 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 111.712 | C1 | C2 | F7 | 109.039 | |
C1 | C2 | F8 | 109.039 | C2 | C1 | H3 | 107.891 | |
C2 | C1 | Cl4 | 109.859 | C2 | C1 | Cl5 | 109.859 | |
H3 | C1 | Cl4 | 108.407 | H3 | C1 | Cl5 | 108.407 | |
Cl4 | C1 | Cl5 | 112.297 | F6 | C2 | F7 | 109.168 | |
F6 | C2 | F8 | 109.168 | F7 | C2 | F8 | 108.663 |