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 | -736.575954 |
Energy at 298.15K | -736.580367 |
HF Energy | -735.841979 |
Nuclear repulsion energy | 245.201939 |
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' | 3240 | 3055 | 2.41 | |||
2 | A' | 3139 | 2960 | 0.70 | |||
3 | A' | 1544 | 1456 | 1.18 | |||
4 | A' | 1480 | 1396 | 41.97 | |||
5 | A' | 1289 | 1215 | 118.93 | |||
6 | A' | 1193 | 1125 | 187.16 | |||
7 | A' | 946 | 892 | 107.98 | |||
8 | A' | 698 | 658 | 50.90 | |||
9 | A' | 543 | 512 | 14.35 | |||
10 | A' | 444 | 418 | 0.63 | |||
11 | A' | 312 | 294 | 1.00 | |||
12 | A" | 3254 | 3069 | 1.45 | |||
13 | A" | 1542 | 1454 | 2.78 | |||
14 | A" | 1273 | 1201 | 159.36 | |||
15 | A" | 1018 | 960 | 48.73 | |||
16 | A" | 437 | 412 | 0.01 | |||
17 | A" | 343 | 323 | 0.63 | |||
18 | A" | 280 | 264 | 0.00 |
A | B | C |
---|---|---|
0.17383 | 0.10713 | 0.10502 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.348 | -0.006 | 0.000 |
C2 | -0.812 | 1.425 | 0.000 |
Cl3 | 1.434 | -0.120 | 0.000 |
F4 | -0.812 | -0.653 | 1.094 |
F5 | -0.812 | -0.653 | -1.094 |
H6 | -1.905 | 1.417 | 0.000 |
H7 | -0.449 | 1.936 | 0.892 |
H8 | -0.449 | 1.936 | -0.892 |
C1 | C2 | Cl3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5046 | 1.7857 | 1.3533 | 1.3533 | 2.1087 | 2.1392 | 2.1392 | C2 | 1.5046 | 2.7269 | 2.3490 | 2.3490 | 1.0924 | 1.0903 | 1.0903 | Cl3 | 1.7857 | 2.7269 | 2.5548 | 2.5548 | 3.6756 | 2.9276 | 2.9276 | F4 | 1.3533 | 2.3490 | 2.5548 | 2.1872 | 2.5835 | 2.6225 | 3.2834 | F5 | 1.3533 | 2.3490 | 2.5548 | 2.1872 | 2.5835 | 3.2834 | 2.6225 | H6 | 2.1087 | 1.0924 | 3.6756 | 2.5835 | 2.5835 | 1.7847 | 1.7847 | H7 | 2.1392 | 1.0903 | 2.9276 | 2.6225 | 3.2834 | 1.7847 | 1.7845 | H8 | 2.1392 | 1.0903 | 2.9276 | 3.2834 | 2.6225 | 1.7847 | 1.7845 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 107.521 | C1 | C2 | H7 | 110.028 | |
C1 | C2 | H8 | 110.028 | C2 | C1 | Cl3 | 111.664 | |
C2 | C1 | F4 | 110.447 | C2 | C1 | F5 | 110.447 | |
Cl3 | C1 | F4 | 108.167 | Cl3 | C1 | F5 | 108.167 | |
F4 | C1 | F5 | 107.824 | H6 | C2 | H7 | 109.696 | |
H6 | C2 | H8 | 109.696 | H7 | C2 | H8 | 109.838 |