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 | -317.027351 |
Energy at 298.15K | |
HF Energy | -316.087985 |
Nuclear repulsion energy | 188.125867 |
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 | 3190 | 3040 | 23.39 | 45.21 | 0.74 | 0.85 |
2 | A | 3124 | 2976 | 3.43 | 226.44 | 0.01 | 0.03 |
3 | A | 3100 | 2953 | 6.56 | 82.78 | 0.16 | 0.27 |
4 | A | 1547 | 1474 | 0.65 | 11.34 | 0.74 | 0.85 |
5 | A | 1480 | 1410 | 19.11 | 4.03 | 0.58 | 0.73 |
6 | A | 1474 | 1404 | 0.38 | 3.46 | 0.72 | 0.83 |
7 | A | 1340 | 1277 | 0.50 | 19.32 | 0.71 | 0.83 |
8 | A | 1272 | 1212 | 1.01 | 6.74 | 0.62 | 0.76 |
9 | A | 1148 | 1093 | 20.58 | 2.08 | 0.75 | 0.86 |
10 | A | 1024 | 976 | 47.99 | 4.70 | 0.69 | 0.81 |
11 | A | 894 | 852 | 0.33 | 9.54 | 0.10 | 0.17 |
12 | A | 552 | 526 | 4.11 | 0.68 | 0.71 | 0.83 |
13 | A | 250 | 238 | 4.15 | 0.36 | 0.20 | 0.33 |
14 | A | 86 | 82 | 4.37 | 0.05 | 0.70 | 0.82 |
15 | B | 3191 | 3040 | 21.70 | 37.08 | 0.75 | 0.86 |
16 | B | 3160 | 3010 | 16.37 | 66.79 | 0.75 | 0.86 |
17 | B | 3121 | 2974 | 56.60 | 38.50 | 0.75 | 0.86 |
18 | B | 1549 | 1475 | 3.41 | 0.01 | 0.75 | 0.86 |
19 | B | 1449 | 1381 | 15.82 | 0.81 | 0.75 | 0.86 |
20 | B | 1422 | 1354 | 3.44 | 0.99 | 0.75 | 0.86 |
21 | B | 1293 | 1232 | 6.27 | 0.89 | 0.75 | 0.86 |
22 | B | 1150 | 1096 | 10.55 | 0.91 | 0.75 | 0.86 |
23 | B | 1107 | 1055 | 99.73 | 3.69 | 0.75 | 0.86 |
24 | B | 982 | 935 | 32.71 | 3.32 | 0.75 | 0.86 |
25 | B | 794 | 756 | 3.26 | 0.96 | 0.75 | 0.86 |
26 | B | 424 | 404 | 8.48 | 0.45 | 0.75 | 0.86 |
27 | B | 197 | 188 | 10.87 | 0.07 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.30520 | 0.09882 | 0.09234 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.977 |
C2 | 0.000 | 1.258 | 0.142 |
C3 | 0.000 | -1.258 | 0.142 |
F4 | 1.166 | 1.311 | -0.626 |
F5 | -1.166 | -1.311 | -0.626 |
H6 | 0.883 | -0.008 | 1.619 |
H7 | -0.883 | 0.008 | 1.619 |
H8 | -0.845 | 1.278 | -0.543 |
H9 | -0.018 | 2.147 | 0.771 |
H10 | 0.845 | -1.278 | -0.543 |
H11 | 0.018 | -2.147 | 0.771 |
C1 | C2 | C3 | F4 | F5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5101 | 1.5101 | 2.3767 | 2.3767 | 1.0915 | 1.0915 | 2.1585 | 2.1570 | 2.1585 | 2.1570 | C2 | 1.5101 | 2.5165 | 1.3976 | 2.9242 | 2.1362 | 2.1271 | 1.0884 | 1.0890 | 2.7597 | 3.4629 | C3 | 1.5101 | 2.5165 | 2.9242 | 1.3976 | 2.1271 | 2.1362 | 2.7597 | 3.4629 | 1.0884 | 1.0890 | F4 | 2.3767 | 1.3976 | 2.9242 | 3.5094 | 2.6191 | 3.3072 | 2.0136 | 2.0131 | 2.6099 | 3.9024 | F5 | 2.3767 | 2.9242 | 1.3976 | 3.5094 | 3.3072 | 2.6191 | 2.6099 | 3.9024 | 2.0136 | 2.0131 | H6 | 1.0915 | 2.1362 | 2.1271 | 2.6191 | 3.3072 | 1.7652 | 3.0520 | 2.4846 | 2.5083 | 2.4586 | H7 | 1.0915 | 2.1271 | 2.1362 | 3.3072 | 2.6191 | 1.7652 | 2.5083 | 2.4586 | 3.0520 | 2.4846 | H8 | 2.1585 | 1.0884 | 2.7597 | 2.0136 | 2.6099 | 3.0520 | 2.5083 | 1.7798 | 3.0642 | 3.7686 | H9 | 2.1570 | 1.0890 | 3.4629 | 2.0131 | 3.9024 | 2.4846 | 2.4586 | 1.7798 | 3.7686 | 4.2943 | H10 | 2.1585 | 2.7597 | 1.0884 | 2.6099 | 2.0136 | 2.5083 | 3.0520 | 3.0642 | 3.7686 | 1.7798 | H11 | 2.1570 | 3.4629 | 1.0890 | 3.9024 | 2.0131 | 2.4586 | 2.4846 | 3.7686 | 4.2943 | 1.7798 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 109.587 | C1 | C2 | H8 | 111.305 | |
C1 | C2 | H9 | 111.148 | C1 | C3 | F5 | 109.587 | |
C1 | C3 | H10 | 111.305 | C1 | C3 | H11 | 111.148 | |
C2 | C1 | C3 | 112.860 | C2 | C1 | H6 | 109.342 | |
C2 | C1 | H7 | 108.625 | C3 | C1 | H6 | 108.625 | |
C3 | C1 | H7 | 109.342 | F4 | C2 | H8 | 107.537 | |
F4 | C2 | H9 | 107.462 | F5 | C3 | H10 | 107.537 | |
F5 | C3 | H11 | 107.462 | H6 | C1 | H7 | 107.930 | |
H8 | C2 | H9 | 109.660 | H10 | C3 | H11 | 109.660 |