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 | -736.760168 |
Energy at 298.15K | -736.764616 |
HF Energy | -735.938546 |
Nuclear repulsion energy | 245.850633 |
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' | 3213 | 3054 | 3.43 | |||
2 | A' | 3113 | 2958 | 1.32 | |||
3 | A' | 1519 | 1444 | 1.07 | |||
4 | A' | 1464 | 1391 | 49.89 | |||
5 | A' | 1274 | 1211 | 127.93 | |||
6 | A' | 1181 | 1122 | 200.87 | |||
7 | A' | 937 | 890 | 120.38 | |||
8 | A' | 702 | 667 | 51.70 | |||
9 | A' | 554 | 526 | 15.05 | |||
10 | A' | 447 | 425 | 0.82 | |||
11 | A' | 314 | 298 | 0.94 | |||
12 | A" | 3228 | 3068 | 2.09 | |||
13 | A" | 1518 | 1443 | 3.08 | |||
14 | A" | 1250 | 1188 | 173.36 | |||
15 | A" | 1004 | 954 | 55.22 | |||
16 | A" | 443 | 421 | 0.01 | |||
17 | A" | 347 | 330 | 0.55 | |||
18 | A" | 279 | 265 | 0.01 |
A | B | C |
---|---|---|
0.17490 | 0.10779 | 0.10528 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.348 | -0.009 | 0.000 |
C2 | -0.811 | 1.423 | 0.000 |
Cl3 | 1.431 | -0.118 | 0.000 |
F4 | -0.811 | -0.654 | 1.087 |
F5 | -0.811 | -0.654 | -1.087 |
H6 | -1.902 | 1.423 | 0.000 |
H7 | -0.444 | 1.932 | 0.890 |
H8 | -0.444 | 1.932 | -0.890 |
C1 | C2 | Cl3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5044 | 1.7833 | 1.3456 | 1.3456 | 2.1128 | 2.1375 | 2.1375 | C2 | 1.5044 | 2.7205 | 2.3437 | 2.3437 | 1.0914 | 1.0890 | 1.0890 | Cl3 | 1.7833 | 2.7205 | 2.5485 | 2.5485 | 3.6725 | 2.9181 | 2.9181 | F4 | 1.3456 | 2.3437 | 2.5485 | 2.1739 | 2.5857 | 2.6188 | 3.2755 | F5 | 1.3456 | 2.3437 | 2.5485 | 2.1739 | 2.5857 | 3.2755 | 2.6188 | H6 | 2.1128 | 1.0914 | 3.6725 | 2.5857 | 2.5857 | 1.7821 | 1.7821 | H7 | 2.1375 | 1.0890 | 2.9181 | 2.6188 | 3.2755 | 1.7821 | 1.7807 | H8 | 2.1375 | 1.0890 | 2.9181 | 3.2755 | 2.6188 | 1.7821 | 1.7807 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 107.907 | C1 | C2 | H7 | 109.982 | |
C1 | C2 | H8 | 109.982 | C2 | C1 | Cl3 | 111.400 | |
C2 | C1 | F4 | 110.518 | C2 | C1 | F5 | 110.518 | |
Cl3 | C1 | F4 | 108.263 | Cl3 | C1 | F5 | 108.263 | |
F4 | C1 | F5 | 107.762 | H6 | C2 | H7 | 109.631 | |
H6 | C2 | H8 | 109.631 | H7 | C2 | H8 | 109.683 |