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 | -835.605840 |
Energy at 298.15K | -835.609762 |
HF Energy | -834.708030 |
Nuclear repulsion energy | 322.530026 |
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' | 3176 | 2995 | 6.70 | |||
2 | A' | 1531 | 1444 | 19.62 | |||
3 | A' | 1429 | 1348 | 60.42 | |||
4 | A' | 1339 | 1262 | 138.16 | |||
5 | A' | 1223 | 1154 | 244.57 | |||
6 | A' | 890 | 839 | 28.98 | |||
7 | A' | 832 | 785 | 16.42 | |||
8 | A' | 646 | 609 | 25.92 | |||
9 | A' | 537 | 507 | 6.13 | |||
10 | A' | 364 | 343 | 0.64 | |||
11 | A' | 191 | 180 | 1.61 | |||
12 | A" | 3250 | 3065 | 0.04 | |||
13 | A" | 1368 | 1290 | 146.19 | |||
14 | A" | 1180 | 1113 | 103.97 | |||
15 | A" | 959 | 904 | 12.02 | |||
16 | A" | 531 | 500 | 1.91 | |||
17 | A" | 357 | 337 | 1.31 | |||
18 | A" | 111 | 104 | 3.16 |
A | B | C |
---|---|---|
0.17550 | 0.05995 | 0.05937 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.859 | 0.488 | 0.000 |
C2 | 0.655 | 0.429 | 0.000 |
Cl3 | -1.573 | -1.131 | 0.000 |
H4 | -1.184 | 1.021 | 0.893 |
H5 | -1.184 | 1.021 | -0.893 |
F6 | 1.123 | 1.696 | 0.000 |
F7 | 1.123 | -0.199 | 1.090 |
F8 | 1.123 | -0.199 | -1.090 |
C1 | C2 | Cl3 | H4 | H5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5147 | 1.7699 | 1.0901 | 1.0901 | 2.3215 | 2.3643 | 2.3643 | C2 | 1.5147 | 2.7198 | 2.1285 | 2.1285 | 1.3511 | 1.3426 | 1.3426 | Cl3 | 1.7699 | 2.7198 | 2.3629 | 2.3629 | 3.9071 | 3.0539 | 3.0539 | H4 | 1.0901 | 2.1285 | 2.3629 | 1.7868 | 2.5650 | 2.6181 | 3.2786 | H5 | 1.0901 | 2.1285 | 2.3629 | 1.7868 | 2.5650 | 3.2786 | 2.6181 | F6 | 2.3215 | 1.3511 | 3.9071 | 2.5650 | 2.5650 | 2.1866 | 2.1866 | F7 | 2.3643 | 1.3426 | 3.0539 | 2.6181 | 3.2786 | 2.1866 | 2.1797 | F8 | 2.3643 | 1.3426 | 3.0539 | 3.2786 | 2.6181 | 2.1866 | 2.1797 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.071 | C1 | C2 | F7 | 111.538 | |
C1 | C2 | F8 | 111.538 | C2 | C1 | Cl3 | 111.562 | |
C2 | C1 | H4 | 108.501 | C2 | C1 | H5 | 108.501 | |
Cl3 | C1 | H4 | 109.094 | Cl3 | C1 | H5 | 109.094 | |
H4 | C1 | H5 | 110.077 | F6 | C2 | F7 | 108.537 | |
F6 | C2 | F8 | 108.537 | F7 | C2 | F8 | 108.533 |