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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -1196.012262 |
Energy at 298.15K | -1196.015914 |
HF Energy | -1194.843761 |
Nuclear repulsion energy | 378.679210 |
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 | 3200 | 3200 | 0.60 | |||
2 | A | 1463 | 1463 | 15.95 | |||
3 | A | 1367 | 1367 | 18.54 | |||
4 | A | 1191 | 1191 | 176.91 | |||
5 | A | 1124 | 1124 | 88.87 | |||
6 | A | 881 | 881 | 73.77 | |||
7 | A | 481 | 481 | 0.35 | |||
8 | A | 326 | 326 | 1.55 | |||
9 | A | 174 | 174 | 0.74 | |||
10 | A | 86 | 86 | 0.63 | |||
11 | B | 3211 | 3211 | 14.96 | |||
12 | B | 1408 | 1408 | 11.73 | |||
13 | B | 1287 | 1287 | 36.12 | |||
14 | B | 1158 | 1158 | 26.01 | |||
15 | B | 879 | 879 | 104.22 | |||
16 | B | 449 | 449 | 12.65 | |||
17 | B | 409 | 409 | 8.56 | |||
18 | B | 345 | 345 | 11.77 |
A | B | C |
---|---|---|
0.09900 | 0.06071 | 0.03911 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.223 | 0.729 | 0.396 |
C2 | 0.223 | -0.729 | 0.396 |
H3 | -1.307 | 0.803 | 0.355 |
H4 | 1.307 | -0.803 | 0.355 |
F5 | 0.223 | 1.290 | 1.545 |
F6 | -0.223 | -1.290 | 1.545 |
Cl7 | 0.459 | 1.600 | -0.979 |
Cl8 | -0.459 | -1.600 | -0.979 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5253 | 1.0877 | 2.1653 | 1.3539 | 2.3235 | 1.7647 | 2.7157 | C2 | 1.5253 | 2.1653 | 1.0877 | 2.3235 | 1.3539 | 2.7157 | 1.7647 | H3 | 1.0877 | 2.1653 | 3.0675 | 1.9983 | 2.6403 | 2.3529 | 2.8764 | H4 | 2.1653 | 1.0877 | 3.0675 | 2.6403 | 1.9983 | 2.8764 | 2.3529 | F5 | 1.3539 | 2.3235 | 1.9983 | 2.6403 | 2.6180 | 2.5544 | 3.8976 | F6 | 2.3235 | 1.3539 | 2.6403 | 1.9983 | 2.6180 | 3.8976 | 2.5544 | Cl7 | 1.7647 | 2.7157 | 2.3529 | 2.8764 | 2.5544 | 3.8976 | 3.3299 | Cl8 | 2.7157 | 1.7647 | 2.8764 | 2.3529 | 3.8976 | 2.5544 | 3.3299 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 110.806 | C1 | C2 | F6 | 107.460 | |
C1 | C2 | Cl8 | 111.058 | C2 | C1 | H3 | 110.806 | |
C2 | C1 | F5 | 107.460 | C2 | C1 | Cl7 | 111.058 | |
H3 | C1 | F5 | 109.380 | H3 | C1 | Cl7 | 108.826 | |
H4 | C2 | F6 | 109.380 | H4 | C2 | Cl8 | 108.826 | |
F5 | C1 | Cl7 | 109.280 | F6 | C2 | Cl8 | 109.280 |