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 | -277.996023 |
Energy at 298.15K | |
HF Energy | -277.059795 |
Nuclear repulsion energy | 132.858014 |
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' | 3199 | 3199 | 8.02 | 30.36 | 0.66 | 0.79 |
2 | A' | 3139 | 3139 | 27.70 | 101.21 | 0.23 | 0.37 |
3 | A' | 3107 | 3107 | 1.58 | 149.05 | 0.01 | 0.01 |
4 | A' | 1517 | 1517 | 5.30 | 4.01 | 0.75 | 0.86 |
5 | A' | 1464 | 1464 | 71.14 | 0.87 | 0.31 | 0.47 |
6 | A' | 1413 | 1413 | 0.49 | 0.39 | 0.61 | 0.76 |
7 | A' | 1178 | 1178 | 26.71 | 2.96 | 0.02 | 0.04 |
8 | A' | 1173 | 1173 | 97.66 | 3.15 | 0.73 | 0.85 |
9 | A' | 894 | 894 | 8.09 | 6.77 | 0.10 | 0.18 |
10 | A' | 573 | 573 | 5.55 | 0.87 | 0.25 | 0.40 |
11 | A' | 474 | 474 | 12.59 | 0.80 | 0.60 | 0.75 |
12 | A" | 3197 | 3197 | 4.57 | 42.72 | 0.75 | 0.86 |
13 | A" | 1513 | 1513 | 0.78 | 2.85 | 0.75 | 0.86 |
14 | A" | 1406 | 1406 | 19.13 | 3.43 | 0.75 | 0.86 |
15 | A" | 1166 | 1166 | 151.63 | 2.10 | 0.75 | 0.86 |
16 | A" | 968 | 968 | 68.08 | 2.19 | 0.75 | 0.86 |
17 | A" | 390 | 390 | 0.22 | 0.36 | 0.75 | 0.86 |
18 | A" | 238 | 238 | 0.05 | 0.00 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.31775 | 0.30301 | 0.17411 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.321 | 0.169 | 0.000 |
C2 | -0.898 | 1.028 | 0.000 |
H3 | 1.260 | 0.717 | 0.000 |
F4 | 0.321 | -0.644 | 1.095 |
F5 | 0.321 | -0.644 | -1.095 |
H6 | -1.777 | 0.391 | 0.000 |
H7 | -0.904 | 1.655 | 0.885 |
H8 | -0.904 | 1.655 | -0.885 |
C1 | C2 | H3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4918 | 1.0872 | 1.3636 | 1.3636 | 2.1103 | 2.1199 | 2.1199 | C2 | 1.4918 | 2.1809 | 2.3412 | 2.3412 | 1.0853 | 1.0850 | 1.0850 | H3 | 1.0872 | 2.1809 | 1.9832 | 1.9832 | 3.0549 | 2.5196 | 2.5196 | F4 | 1.3636 | 2.3412 | 1.9832 | 2.1896 | 2.5833 | 2.6136 | 3.2723 | F5 | 1.3636 | 2.3412 | 1.9832 | 2.1896 | 2.5833 | 3.2723 | 2.6136 | H6 | 2.1103 | 1.0853 | 3.0549 | 2.5833 | 2.5833 | 1.7731 | 1.7731 | H7 | 2.1199 | 1.0850 | 2.5196 | 2.6136 | 3.2723 | 1.7731 | 1.7708 | H8 | 2.1199 | 1.0850 | 2.5196 | 3.2723 | 2.6136 | 1.7731 | 1.7708 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 108.917 | C1 | C2 | H7 | 109.705 | |
C1 | C2 | H8 | 109.705 | C2 | C1 | H3 | 114.569 | |
C2 | C1 | F4 | 110.072 | C2 | C1 | F5 | 110.072 | |
H3 | C1 | F4 | 107.496 | H3 | C1 | F5 | 107.496 | |
F4 | C1 | F5 | 106.810 | H6 | C2 | H7 | 109.561 | |
H6 | C2 | H8 | 109.561 | H7 | C2 | H8 | 109.378 |