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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -1196.684731 |
Energy at 298.15K | -1196.687998 |
HF Energy | -1196.506947 |
Nuclear repulsion energy | 366.211988 |
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 | 3219 | 3219 | 0.65 | |||
2 | A | 1414 | 1414 | 0.99 | |||
3 | A | 1308 | 1308 | 19.11 | |||
4 | A | 1144 | 1144 | 28.78 | |||
5 | A | 1037 | 1037 | 161.47 | |||
6 | A | 780 | 780 | 85.85 | |||
7 | A | 420 | 420 | 3.54 | |||
8 | A | 297 | 297 | 1.74 | |||
9 | A | 158 | 158 | 1.39 | |||
10 | A | 74 | 74 | 0.98 | |||
11 | B | 3231 | 3231 | 2.57 | |||
12 | B | 1344 | 1344 | 6.21 | |||
13 | B | 1259 | 1259 | 28.14 | |||
14 | B | 1034 | 1034 | 13.09 | |||
15 | B | 758 | 758 | 114.64 | |||
16 | B | 406 | 406 | 18.47 | |||
17 | B | 359 | 359 | 12.86 | |||
18 | B | 322 | 322 | 14.48 |
A | B | C |
---|---|---|
0.09157 | 0.05736 | 0.03659 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.242 | 0.718 | 0.420 |
C2 | 0.242 | -0.718 | 0.420 |
H3 | -1.323 | 0.808 | 0.384 |
H4 | 1.323 | -0.808 | 0.384 |
F5 | 0.242 | 1.317 | 1.606 |
F6 | -0.242 | -1.317 | 1.606 |
Cl7 | 0.457 | 1.659 | -1.021 |
Cl8 | -0.457 | -1.659 | -1.021 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5160 | 1.0858 | 2.1867 | 1.4142 | 2.3561 | 1.8573 | 2.7884 | C2 | 1.5160 | 2.1867 | 1.0858 | 2.3561 | 1.4142 | 2.7884 | 1.8573 | H3 | 1.0858 | 2.1867 | 3.1013 | 2.0500 | 2.6800 | 2.4222 | 2.9686 | H4 | 2.1867 | 1.0858 | 3.1013 | 2.6800 | 2.0500 | 2.9686 | 2.4222 | F5 | 1.4142 | 2.3561 | 2.0500 | 2.6800 | 2.6786 | 2.6581 | 4.0311 | F6 | 2.3561 | 1.4142 | 2.6800 | 2.0500 | 2.6786 | 4.0311 | 2.6581 | Cl7 | 1.8573 | 2.7884 | 2.4222 | 2.9686 | 2.6581 | 4.0311 | 3.4417 | Cl8 | 2.7884 | 1.8573 | 2.9686 | 2.4222 | 4.0311 | 2.6581 | 3.4417 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 113.348 | C1 | C2 | F6 | 106.995 | |
C1 | C2 | Cl8 | 111.098 | C2 | C1 | H3 | 113.348 | |
C2 | C1 | F5 | 106.995 | C2 | C1 | Cl7 | 111.098 | |
H3 | C1 | F5 | 109.471 | H3 | C1 | Cl7 | 107.881 | |
H4 | C2 | F6 | 109.471 | H4 | C2 | Cl8 | 107.881 | |
F5 | C1 | Cl7 | 107.917 | F6 | C2 | Cl8 | 107.917 |