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 | -736.649966 |
Energy at 298.15K | -736.654391 |
HF Energy | -735.858969 |
Nuclear repulsion energy | 245.339882 |
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' | 3241 | 3054 | 4.39 | |||
2 | A' | 3142 | 2961 | 2.23 | |||
3 | A' | 1533 | 1444 | 0.62 | |||
4 | A' | 1480 | 1395 | 31.42 | |||
5 | A' | 1279 | 1206 | 114.12 | |||
6 | A' | 1197 | 1127 | 183.62 | |||
7 | A' | 951 | 896 | 109.53 | |||
8 | A' | 706 | 666 | 37.60 | |||
9 | A' | 544 | 512 | 14.57 | |||
10 | A' | 449 | 424 | 0.56 | |||
11 | A' | 313 | 295 | 1.53 | |||
12 | A" | 3251 | 3063 | 3.04 | |||
13 | A" | 1530 | 1442 | 2.62 | |||
14 | A" | 1249 | 1177 | 164.29 | |||
15 | A" | 1010 | 952 | 61.14 | |||
16 | A" | 437 | 412 | 0.00 | |||
17 | A" | 344 | 324 | 0.36 | |||
18 | A" | 265 | 249 | 0.00 |
A | B | C |
---|---|---|
0.17374 | 0.10749 | 0.10507 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.333 | 0.011 | 0.000 |
C2 | -0.812 | 1.438 | 0.000 |
Cl3 | 1.429 | -0.135 | 0.000 |
F4 | -0.812 | -0.651 | 1.090 |
F5 | -0.812 | -0.651 | -1.090 |
H6 | -1.901 | 1.426 | 0.000 |
H7 | -0.448 | 1.945 | 0.890 |
H8 | -0.448 | 1.945 | -0.890 |
C1 | C2 | Cl3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5045 | 1.7680 | 1.3621 | 1.3621 | 2.1114 | 2.1316 | 2.1316 | C2 | 1.5045 | 2.7379 | 2.3554 | 2.3554 | 1.0885 | 1.0869 | 1.0869 | Cl3 | 1.7680 | 2.7379 | 2.5447 | 2.5447 | 3.6773 | 2.9397 | 2.9397 | F4 | 1.3621 | 2.3554 | 2.5447 | 2.1792 | 2.5853 | 2.6289 | 3.2845 | F5 | 1.3621 | 2.3554 | 2.5447 | 2.1792 | 2.5853 | 3.2845 | 2.6289 | H6 | 2.1114 | 1.0885 | 3.6773 | 2.5853 | 2.5853 | 1.7807 | 1.7807 | H7 | 2.1316 | 1.0869 | 2.9397 | 2.6289 | 3.2845 | 1.7807 | 1.7790 | H8 | 2.1316 | 1.0869 | 2.9397 | 3.2845 | 2.6289 | 1.7807 | 1.7790 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 107.952 | C1 | C2 | H7 | 109.629 | |
C1 | C2 | H8 | 109.629 | C2 | C1 | Cl3 | 113.331 | |
C2 | C1 | F4 | 110.412 | C2 | C1 | F5 | 110.412 | |
Cl3 | C1 | F4 | 108.074 | Cl3 | C1 | F5 | 108.074 | |
F4 | C1 | F5 | 106.250 | H6 | C2 | H7 | 109.880 | |
H6 | C2 | H8 | 109.880 | H7 | C2 | H8 | 109.842 |