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 | -736.239934 |
Energy at 298.15K | -736.243998 |
HF Energy | -735.775508 |
Nuclear repulsion energy | 235.071810 |
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' | 3179 | 3068 | 5.62 | |||
2 | A' | 3062 | 2956 | 2.61 | |||
3 | A' | 1524 | 1471 | 5.39 | |||
4 | A' | 1476 | 1424 | 24.01 | |||
5 | A' | 1203 | 1162 | 105.94 | |||
6 | A' | 1176 | 1136 | 131.59 | |||
7 | A' | 845 | 815 | 133.40 | |||
8 | A' | 618 | 597 | 46.98 | |||
9 | A' | 481 | 464 | 17.08 | |||
10 | A' | 392 | 379 | 0.47 | |||
11 | A' | 287 | 277 | 1.74 | |||
12 | A" | 3187 | 3077 | 5.32 | |||
13 | A" | 1520 | 1467 | 9.86 | |||
14 | A" | 1189 | 1147 | 102.36 | |||
15 | A" | 907 | 875 | 110.08 | |||
16 | A" | 403 | 389 | 0.03 | |||
17 | A" | 304 | 293 | 0.87 | |||
18 | A" | 242 | 234 | 0.01 |
A | B | C |
---|---|---|
0.16077 | 0.09769 | 0.09632 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.357 | 0.031 | 0.000 |
C2 | -0.853 | 1.471 | 0.000 |
Cl3 | 1.502 | -0.126 | 0.000 |
F4 | -0.853 | -0.683 | 1.142 |
F5 | -0.853 | -0.683 | -1.142 |
H6 | -1.954 | 1.466 | 0.000 |
H7 | -0.484 | 1.986 | 0.899 |
H8 | -0.484 | 1.986 | -0.899 |
C1 | C2 | Cl3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5234 | 1.8663 | 1.4353 | 1.4353 | 2.1469 | 2.1561 | 2.1561 | C2 | 1.5234 | 2.8458 | 2.4386 | 2.4386 | 1.1011 | 1.0998 | 1.0998 | Cl3 | 1.8663 | 2.8458 | 2.6763 | 2.6763 | 3.8054 | 3.0358 | 3.0358 | F4 | 1.4353 | 2.4386 | 2.6763 | 2.2846 | 2.6713 | 2.7059 | 3.3807 | F5 | 1.4353 | 2.4386 | 2.6763 | 2.2846 | 2.6713 | 3.3807 | 2.7059 | H6 | 2.1469 | 1.1011 | 3.8054 | 2.6713 | 2.6713 | 1.7999 | 1.7999 | H7 | 2.1561 | 1.0998 | 3.0358 | 2.7059 | 3.3807 | 1.7999 | 1.7979 | H8 | 2.1561 | 1.0998 | 3.0358 | 3.3807 | 2.7059 | 1.7999 | 1.7979 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 108.708 | C1 | C2 | H7 | 109.499 | |
C1 | C2 | H8 | 109.499 | C2 | C1 | Cl3 | 113.804 | |
C2 | C1 | F4 | 110.980 | C2 | C1 | F5 | 110.980 | |
Cl3 | C1 | F4 | 107.594 | Cl3 | C1 | F5 | 107.594 | |
F4 | C1 | F5 | 105.468 | H6 | C2 | H7 | 109.734 | |
H6 | C2 | H8 | 109.734 | H7 | C2 | H8 | 109.649 |