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 | -737.018345 |
Energy at 298.15K | -737.022741 |
HF Energy | -735.990693 |
Nuclear repulsion energy | 246.227874 |
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' | 3209 | 3047 | 2.52 | |||
2 | A' | 3108 | 2951 | 1.03 | |||
3 | A' | 1497 | 1422 | 0.28 | |||
4 | A' | 1426 | 1354 | 46.54 | |||
5 | A' | 1263 | 1199 | 109.47 | |||
6 | A' | 1151 | 1092 | 189.53 | |||
7 | A' | 927 | 880 | 99.04 | |||
8 | A' | 694 | 659 | 49.15 | |||
9 | A' | 551 | 523 | 13.21 | |||
10 | A' | 442 | 420 | 0.91 | |||
11 | A' | 307 | 292 | 1.10 | |||
12 | A" | 3224 | 3061 | 0.97 | |||
13 | A" | 1496 | 1420 | 2.32 | |||
14 | A" | 1228 | 1166 | 164.36 | |||
15 | A" | 991 | 941 | 44.48 | |||
16 | A" | 436 | 414 | 0.01 | |||
17 | A" | 337 | 320 | 0.43 | |||
18 | A" | 258 | 245 | 0.00 |
A | B | C |
---|---|---|
0.17545 | 0.10816 | 0.10548 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.347 | -0.000 | 0.000 |
C2 | -0.810 | 1.426 | 0.000 |
Cl3 | 1.429 | -0.121 | 0.000 |
F4 | -0.810 | -0.654 | 1.082 |
F5 | -0.810 | -0.654 | -1.082 |
H6 | -1.897 | 1.431 | 0.000 |
H7 | -0.438 | 1.927 | 0.887 |
H8 | -0.438 | 1.927 | -0.887 |
C1 | C2 | Cl3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4991 | 1.7797 | 1.3463 | 1.3463 | 2.1091 | 2.1239 | 2.1239 | C2 | 1.4991 | 2.7208 | 2.3449 | 2.3449 | 1.0871 | 1.0849 | 1.0849 | Cl3 | 1.7797 | 2.7208 | 2.5424 | 2.5424 | 3.6695 | 2.9100 | 2.9100 | F4 | 1.3463 | 2.3449 | 2.5424 | 2.1639 | 2.5885 | 2.6157 | 3.2683 | F5 | 1.3463 | 2.3449 | 2.5424 | 2.1639 | 2.5885 | 3.2683 | 2.6157 | H6 | 2.1091 | 1.0871 | 3.6695 | 2.5885 | 2.5885 | 1.7782 | 1.7782 | H7 | 2.1239 | 1.0849 | 2.9100 | 2.6157 | 3.2683 | 1.7782 | 1.7747 | H8 | 2.1239 | 1.0849 | 2.9100 | 3.2683 | 2.6157 | 1.7782 | 1.7747 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 108.220 | C1 | C2 | H7 | 109.514 | |
C1 | C2 | H8 | 109.514 | C2 | C1 | Cl3 | 111.869 | |
C2 | C1 | F4 | 110.876 | C2 | C1 | F5 | 110.876 | |
Cl3 | C1 | F4 | 108.036 | Cl3 | C1 | F5 | 108.036 | |
F4 | C1 | F5 | 106.957 | H6 | C2 | H7 | 109.907 | |
H6 | C2 | H8 | 109.907 | H7 | C2 | H8 | 109.755 |