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 | -1393.638787 |
Energy at 298.15K | -1393.641004 |
HF Energy | -1392.433852 |
Nuclear repulsion energy | 615.815421 |
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' | 1366 | 1288 | 129.71 | |||
2 | A' | 1303 | 1229 | 239.63 | |||
3 | A' | 1158 | 1092 | 132.46 | |||
4 | A' | 980 | 924 | 127.88 | |||
5 | A' | 738 | 696 | 40.46 | |||
6 | A' | 596 | 562 | 3.84 | |||
7 | A' | 514 | 485 | 3.31 | |||
8 | A' | 411 | 387 | 0.31 | |||
9 | A' | 320 | 302 | 0.30 | |||
10 | A' | 277 | 261 | 0.39 | |||
11 | A' | 204 | 193 | 1.35 | |||
12 | A" | 1290 | 1217 | 182.07 | |||
13 | A" | 955 | 901 | 249.56 | |||
14 | A" | 561 | 529 | 6.69 | |||
15 | A" | 407 | 384 | 0.35 | |||
16 | A" | 334 | 315 | 0.95 | |||
17 | A" | 188 | 177 | 1.18 | |||
18 | A" | 80 | 76 | 0.06 |
A | B | C |
---|---|---|
0.05668 | 0.04696 | 0.03770 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.395 | -0.330 | 0.000 |
C2 | -0.361 | 1.019 | 0.000 |
F3 | 1.716 | -0.034 | 0.000 |
Cl4 | -0.010 | -1.236 | 1.455 |
Cl5 | -0.010 | -1.236 | -1.455 |
F6 | -1.682 | 0.821 | 0.000 |
F7 | -0.010 | 1.711 | 1.089 |
F8 | -0.010 | 1.711 | -1.089 |
C1 | C2 | F3 | Cl4 | Cl5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5468 | 1.3533 | 1.7607 | 1.7607 | 2.3747 | 2.3490 | 2.3490 | C2 | 1.5468 | 2.3280 | 2.7064 | 2.7064 | 1.3358 | 1.3372 | 1.3372 | F3 | 1.3533 | 2.3280 | 2.5569 | 2.5569 | 3.5032 | 2.6847 | 2.6847 | Cl4 | 1.7607 | 2.7064 | 2.5569 | 2.9093 | 3.0237 | 2.9695 | 3.8930 | Cl5 | 1.7607 | 2.7064 | 2.5569 | 2.9093 | 3.0237 | 3.8930 | 2.9695 | F6 | 2.3747 | 1.3358 | 3.5032 | 3.0237 | 3.0237 | 2.1849 | 2.1849 | F7 | 2.3490 | 1.3372 | 2.6847 | 2.9695 | 3.8930 | 2.1849 | 2.1784 | F8 | 2.3490 | 1.3372 | 2.6847 | 3.8930 | 2.9695 | 2.1849 | 2.1784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 110.727 | C1 | C2 | F7 | 108.856 | |
C1 | C2 | F8 | 108.856 | C2 | C1 | F3 | 106.591 | |
C2 | C1 | Cl4 | 109.654 | C2 | C1 | Cl5 | 109.654 | |
F3 | C1 | Cl4 | 109.700 | F3 | C1 | Cl5 | 109.700 | |
Cl4 | C1 | Cl5 | 111.422 | F6 | C2 | F7 | 109.647 | |
F6 | C2 | F8 | 109.647 | F7 | C2 | F8 | 109.078 |