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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -317.180657 |
Energy at 298.15K | -317.174158 |
HF Energy | -315.954040 |
Nuclear repulsion energy | 189.309756 |
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 | 3305 | 3305 | 47.23 | 50.14 | 0.74 | 0.85 |
2 | A | 3247 | 3247 | 4.98 | 190.04 | 0.01 | 0.03 |
3 | A | 3204 | 3204 | 13.72 | 67.72 | 0.29 | 0.44 |
4 | A | 1661 | 1661 | 0.33 | 14.92 | 0.74 | 0.85 |
5 | A | 1603 | 1603 | 8.81 | 9.79 | 0.71 | 0.83 |
6 | A | 1579 | 1579 | 14.09 | 2.03 | 0.49 | 0.65 |
7 | A | 1428 | 1428 | 0.49 | 24.64 | 0.71 | 0.83 |
8 | A | 1356 | 1356 | 1.54 | 7.77 | 0.67 | 0.81 |
9 | A | 1225 | 1225 | 30.78 | 2.38 | 0.69 | 0.82 |
10 | A | 1104 | 1104 | 51.01 | 5.07 | 0.73 | 0.85 |
11 | A | 928 | 928 | 0.09 | 12.06 | 0.13 | 0.24 |
12 | A | 579 | 579 | 4.92 | 0.61 | 0.71 | 0.83 |
13 | A | 262 | 262 | 4.60 | 0.21 | 0.18 | 0.31 |
14 | A | 91 | 91 | 4.81 | 0.00 | 0.48 | 0.65 |
15 | B | 3304 | 3304 | 44.65 | 46.12 | 0.75 | 0.86 |
16 | B | 3254 | 3254 | 69.91 | 46.07 | 0.75 | 0.86 |
17 | B | 3240 | 3240 | 44.87 | 75.75 | 0.75 | 0.86 |
18 | B | 1664 | 1664 | 1.72 | 0.04 | 0.75 | 0.86 |
19 | B | 1561 | 1561 | 20.53 | 0.83 | 0.75 | 0.86 |
20 | B | 1521 | 1521 | 4.49 | 0.81 | 0.75 | 0.86 |
21 | B | 1378 | 1378 | 8.28 | 0.73 | 0.75 | 0.86 |
22 | B | 1219 | 1219 | 46.17 | 0.60 | 0.75 | 0.86 |
23 | B | 1187 | 1187 | 103.53 | 5.65 | 0.75 | 0.86 |
24 | B | 1042 | 1042 | 26.74 | 3.82 | 0.75 | 0.86 |
25 | B | 849 | 849 | 5.18 | 1.25 | 0.75 | 0.86 |
26 | B | 444 | 444 | 9.22 | 0.28 | 0.75 | 0.86 |
27 | B | 204 | 204 | 12.73 | 0.06 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.29839 | 0.10140 | 0.09419 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.977 |
C2 | 0.000 | 1.261 | 0.134 |
C3 | 0.000 | -1.261 | 0.134 |
F4 | 1.147 | 1.305 | -0.618 |
F5 | -1.147 | -1.305 | -0.618 |
H6 | 0.879 | -0.004 | 1.620 |
H7 | -0.879 | 0.004 | 1.620 |
H8 | -0.842 | 1.280 | -0.547 |
H9 | -0.021 | 2.151 | 0.755 |
H10 | 0.842 | -1.280 | -0.547 |
H11 | 0.021 | -2.151 | 0.755 |
C1 | C2 | C3 | F4 | F5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5172 | 1.5172 | 2.3590 | 2.3590 | 1.0887 | 1.0887 | 2.1613 | 2.1627 | 2.1613 | 2.1627 | C2 | 1.5172 | 2.5229 | 1.3726 | 2.9104 | 2.1400 | 2.1358 | 1.0837 | 1.0851 | 2.7624 | 3.4687 | C3 | 1.5172 | 2.5229 | 2.9104 | 1.3726 | 2.1358 | 2.1400 | 2.7624 | 3.4687 | 1.0837 | 1.0851 | F4 | 2.3590 | 1.3726 | 2.9104 | 3.4759 | 2.6062 | 3.2875 | 1.9912 | 1.9916 | 2.6038 | 3.8859 | F5 | 2.3590 | 2.9104 | 1.3726 | 3.4759 | 3.2875 | 2.6062 | 2.6038 | 3.8859 | 1.9912 | 1.9916 | H6 | 1.0887 | 2.1400 | 2.1358 | 2.6062 | 3.2875 | 1.7579 | 3.0504 | 2.4902 | 2.5151 | 2.4689 | H7 | 1.0887 | 2.1358 | 2.1400 | 3.2875 | 2.6062 | 1.7579 | 2.5151 | 2.4689 | 3.0504 | 2.4902 | H8 | 2.1613 | 1.0837 | 2.7624 | 1.9912 | 2.6038 | 3.0504 | 2.5151 | 1.7690 | 3.0639 | 3.7699 | H9 | 2.1627 | 1.0851 | 3.4687 | 1.9916 | 3.8859 | 2.4902 | 2.4689 | 1.7690 | 3.7699 | 4.3025 | H10 | 2.1613 | 2.7624 | 1.0837 | 2.6038 | 1.9912 | 2.5151 | 3.0504 | 3.0639 | 3.7699 | 1.7690 | H11 | 2.1627 | 3.4687 | 1.0851 | 3.8859 | 1.9916 | 2.4689 | 2.4902 | 3.7699 | 4.3025 | 1.7690 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 109.331 | C1 | C2 | H8 | 111.306 | |
C1 | C2 | H9 | 111.335 | C1 | C3 | F5 | 109.331 | |
C1 | C3 | H10 | 111.306 | C1 | C3 | H11 | 111.335 | |
C2 | C1 | C3 | 112.491 | C2 | C1 | H6 | 109.305 | |
C2 | C1 | H7 | 108.980 | C3 | C1 | H6 | 108.980 | |
C3 | C1 | H7 | 109.305 | F4 | C2 | H8 | 107.739 | |
F4 | C2 | H9 | 107.684 | F5 | C3 | H10 | 107.739 | |
F5 | C3 | H11 | 107.684 | H6 | C1 | H7 | 107.664 | |
H8 | C2 | H9 | 109.312 | H10 | C3 | H11 | 109.312 |