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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -637.643388 |
Energy at 298.15K | -637.648396 |
HF Energy | -636.995458 |
Nuclear repulsion energy | 166.267738 |
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 | 3258 | 3036 | 12.51 | |||
2 | A | 3246 | 3024 | 10.53 | |||
3 | A | 3229 | 3008 | 7.60 | |||
4 | A | 3152 | 2936 | 5.79 | |||
5 | A | 1540 | 1435 | 3.00 | |||
6 | A | 1536 | 1431 | 4.24 | |||
7 | A | 1481 | 1380 | 22.81 | |||
8 | A | 1410 | 1314 | 11.70 | |||
9 | A | 1382 | 1287 | 54.14 | |||
10 | A | 1178 | 1097 | 34.18 | |||
11 | A | 1173 | 1093 | 96.75 | |||
12 | A | 1080 | 1006 | 22.41 | |||
13 | A | 946 | 881 | 61.68 | |||
14 | A | 734 | 684 | 51.53 | |||
15 | A | 488 | 454 | 8.30 | |||
16 | A | 391 | 364 | 3.07 | |||
17 | A | 334 | 311 | 1.27 | |||
18 | A | 261 | 243 | 0.05 |
A | B | C |
---|---|---|
0.30152 | 0.15534 | 0.11103 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.397 | 0.096 | 0.389 |
C2 | 1.265 | -1.027 | -0.113 |
H3 | 0.427 | 0.218 | 1.466 |
F4 | 0.825 | 1.285 | -0.164 |
Cl5 | -1.310 | -0.135 | -0.056 |
H6 | 1.189 | -1.096 | -1.193 |
H7 | 2.297 | -0.824 | 0.162 |
H8 | 0.956 | -1.970 | 0.329 |
C1 | C2 | H3 | F4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5056 | 1.0839 | 1.3797 | 1.7792 | 2.1333 | 2.1232 | 2.1403 | C2 | 1.5056 | 2.1782 | 2.3545 | 2.7260 | 1.0858 | 1.0872 | 1.0855 | H3 | 1.0839 | 2.1782 | 1.9877 | 2.3365 | 3.0623 | 2.5062 | 2.5216 | F4 | 1.3797 | 2.3545 | 1.9877 | 2.5666 | 2.6192 | 2.5927 | 3.2942 | Cl5 | 1.7792 | 2.7260 | 2.3365 | 2.5666 | 2.9086 | 3.6789 | 2.9405 | H6 | 2.1333 | 1.0858 | 3.0623 | 2.6192 | 2.9086 | 1.7723 | 1.7707 | H7 | 2.1232 | 1.0872 | 2.5062 | 2.5927 | 3.6789 | 1.7723 | 1.7719 | H8 | 2.1403 | 1.0855 | 2.5216 | 3.2942 | 2.9405 | 1.7707 | 1.7719 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.760 | C1 | C2 | H7 | 108.881 | |
C1 | C2 | H8 | 110.336 | C2 | C1 | H3 | 113.531 | |
C2 | C1 | F4 | 109.303 | C2 | C1 | Cl5 | 111.905 | |
H3 | C1 | F4 | 106.964 | H3 | C1 | Cl5 | 106.867 | |
F4 | C1 | Cl5 | 108.013 | H6 | C2 | H7 | 109.291 | |
H6 | C2 | H8 | 109.274 | H7 | C2 | H8 | 109.280 |