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 | -278.066096 |
Energy at 298.15K | |
HF Energy | -277.858198 |
Nuclear repulsion energy | 132.119393 |
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' | 3203 | 3203 | 14.89 | 42.36 | 0.74 | 0.85 |
2 | A' | 3122 | 3122 | 52.88 | 107.15 | 0.24 | 0.39 |
3 | A' | 3108 | 3108 | 4.47 | 85.81 | 0.02 | 0.04 |
4 | A' | 1525 | 1525 | 4.13 | 15.17 | 0.75 | 0.86 |
5 | A' | 1475 | 1475 | 69.70 | 3.17 | 0.69 | 0.82 |
6 | A' | 1423 | 1423 | 6.26 | 1.14 | 0.75 | 0.85 |
7 | A' | 1188 | 1188 | 39.40 | 1.70 | 0.05 | 0.09 |
8 | A' | 1168 | 1168 | 81.59 | 5.12 | 0.75 | 0.86 |
9 | A' | 891 | 891 | 7.84 | 6.61 | 0.23 | 0.37 |
10 | A' | 568 | 568 | 6.33 | 0.82 | 0.51 | 0.68 |
11 | A' | 465 | 465 | 12.22 | 1.00 | 0.65 | 0.79 |
12 | A" | 3199 | 3199 | 11.70 | 52.87 | 0.75 | 0.86 |
13 | A" | 1527 | 1527 | 0.02 | 10.84 | 0.75 | 0.86 |
14 | A" | 1435 | 1435 | 37.28 | 9.60 | 0.75 | 0.86 |
15 | A" | 1190 | 1190 | 128.66 | 2.97 | 0.75 | 0.86 |
16 | A" | 984 | 984 | 53.17 | 5.08 | 0.75 | 0.86 |
17 | A" | 382 | 382 | 0.06 | 0.24 | 0.75 | 0.86 |
18 | A" | 256 | 256 | 0.08 | 0.00 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.31268 | 0.30081 | 0.17201 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.325 | 0.166 | 0.000 |
C2 | -0.906 | 1.027 | 0.000 |
H3 | 1.262 | 0.730 | 0.000 |
F4 | 0.325 | -0.644 | 1.104 |
F5 | 0.325 | -0.644 | -1.104 |
H6 | -1.787 | 0.385 | 0.000 |
H7 | -0.923 | 1.658 | 0.888 |
H8 | -0.923 | 1.658 | -0.888 |
C1 | C2 | H3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5028 | 1.0926 | 1.3699 | 1.3699 | 2.1233 | 2.1380 | 2.1380 | C2 | 1.5028 | 2.1883 | 2.3515 | 2.3515 | 1.0893 | 1.0892 | 1.0892 | H3 | 1.0926 | 2.1883 | 1.9958 | 1.9958 | 3.0676 | 2.5340 | 2.5340 | F4 | 1.3699 | 2.3515 | 1.9958 | 2.2089 | 2.5961 | 2.6275 | 3.2902 | F5 | 1.3699 | 2.3515 | 1.9958 | 2.2089 | 2.5961 | 3.2902 | 2.6275 | H6 | 2.1233 | 1.0893 | 3.0676 | 2.5961 | 2.5961 | 1.7759 | 1.7759 | H7 | 2.1380 | 1.0892 | 2.5340 | 2.6275 | 3.2902 | 1.7759 | 1.7754 | H8 | 2.1380 | 1.0892 | 2.5340 | 3.2902 | 2.6275 | 1.7759 | 1.7754 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 108.961 | C1 | C2 | H7 | 110.126 | |
C1 | C2 | H8 | 110.126 | C2 | C1 | H3 | 114.018 | |
C2 | C1 | F4 | 109.804 | C2 | C1 | F5 | 109.804 | |
H3 | C1 | F4 | 107.760 | H3 | C1 | F5 | 107.760 | |
F4 | C1 | F5 | 107.465 | H6 | C2 | H7 | 109.215 | |
H6 | C2 | H8 | 109.215 | H7 | C2 | H8 | 109.178 |