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 | -277.687206 |
Energy at 298.15K | |
HF Energy | -276.982687 |
Nuclear repulsion energy | 131.092468 |
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' | 3198 | 3198 | 11.71 | 29.64 | 0.67 | 0.80 |
2 | A' | 3150 | 3150 | 26.33 | 104.88 | 0.24 | 0.39 |
3 | A' | 3086 | 3086 | 2.39 | 155.36 | 0.01 | 0.01 |
4 | A' | 1477 | 1477 | 5.87 | 4.42 | 0.75 | 0.86 |
5 | A' | 1435 | 1435 | 68.12 | 0.81 | 0.31 | 0.47 |
6 | A' | 1376 | 1376 | 0.56 | 0.53 | 0.56 | 0.72 |
7 | A' | 1162 | 1162 | 35.90 | 3.07 | 0.31 | 0.47 |
8 | A' | 1142 | 1142 | 81.72 | 3.58 | 0.28 | 0.44 |
9 | A' | 870 | 870 | 12.12 | 7.41 | 0.09 | 0.17 |
10 | A' | 555 | 555 | 6.07 | 1.03 | 0.23 | 0.37 |
11 | A' | 457 | 457 | 12.52 | 0.87 | 0.64 | 0.78 |
12 | A" | 3192 | 3192 | 6.91 | 45.62 | 0.75 | 0.86 |
13 | A" | 1477 | 1477 | 0.71 | 3.11 | 0.75 | 0.86 |
14 | A" | 1374 | 1374 | 15.30 | 3.64 | 0.75 | 0.86 |
15 | A" | 1129 | 1129 | 144.74 | 2.15 | 0.75 | 0.86 |
16 | A" | 937 | 937 | 80.64 | 2.68 | 0.75 | 0.86 |
17 | A" | 379 | 379 | 0.20 | 0.39 | 0.75 | 0.86 |
18 | A" | 238 | 238 | 0.05 | 0.00 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.30881 | 0.29562 | 0.16948 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.323 | 0.173 | 0.000 |
C2 | -0.905 | 1.043 | 0.000 |
H3 | 1.278 | 0.718 | 0.000 |
F4 | 0.323 | -0.654 | 1.111 |
F5 | 0.323 | -0.654 | -1.111 |
H6 | -1.801 | 0.407 | 0.000 |
H7 | -0.904 | 1.679 | 0.896 |
H8 | -0.904 | 1.679 | -0.896 |
C1 | C2 | H3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5056 | 1.0990 | 1.3849 | 1.3849 | 2.1371 | 2.1395 | 2.1395 | C2 | 1.5056 | 2.2071 | 2.3714 | 2.3714 | 1.0982 | 1.0986 | 1.0986 | H3 | 1.0990 | 2.2071 | 2.0068 | 2.0068 | 3.0942 | 2.5467 | 2.5467 | F4 | 1.3849 | 2.3714 | 2.0068 | 2.2219 | 2.6216 | 2.6449 | 3.3130 | F5 | 1.3849 | 2.3714 | 2.0068 | 2.2219 | 2.6216 | 3.3130 | 2.6449 | H6 | 2.1371 | 1.0982 | 3.0942 | 2.6216 | 2.6216 | 1.7956 | 1.7956 | H7 | 2.1395 | 1.0986 | 2.5467 | 2.6449 | 3.3130 | 1.7956 | 1.7916 | H8 | 2.1395 | 1.0986 | 2.5467 | 3.3130 | 2.6449 | 1.7956 | 1.7916 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.325 | C1 | C2 | H7 | 109.486 | |
C1 | C2 | H8 | 109.486 | C2 | C1 | H3 | 114.958 | |
C2 | C1 | F4 | 110.182 | C2 | C1 | F5 | 110.182 | |
H3 | C1 | F4 | 107.228 | H3 | C1 | F5 | 107.228 | |
F4 | C1 | F5 | 106.685 | H6 | C2 | H7 | 109.638 | |
H6 | C2 | H8 | 109.638 | H7 | C2 | H8 | 109.254 |