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 | -317.548085 |
Energy at 298.15K | |
HF Energy | -317.188752 |
Nuclear repulsion energy | 187.566527 |
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 | 3135 | 3008 | 23.15 | 40.66 | 0.72 | 0.84 |
2 | A | 3084 | 2959 | 3.91 | 270.86 | 0.01 | 0.03 |
3 | A | 3059 | 2934 | 6.71 | 92.74 | 0.14 | 0.24 |
4 | A | 1532 | 1470 | 0.47 | 7.35 | 0.73 | 0.84 |
5 | A | 1471 | 1411 | 8.43 | 4.20 | 0.74 | 0.85 |
6 | A | 1440 | 1381 | 6.99 | 0.80 | 0.08 | 0.15 |
7 | A | 1324 | 1271 | 0.85 | 10.00 | 0.61 | 0.76 |
8 | A | 1251 | 1200 | 0.91 | 3.72 | 0.58 | 0.73 |
9 | A | 1130 | 1084 | 15.67 | 1.36 | 0.75 | 0.86 |
10 | A | 999 | 959 | 53.21 | 4.57 | 0.63 | 0.77 |
11 | A | 879 | 843 | 0.35 | 11.54 | 0.06 | 0.11 |
12 | A | 533 | 512 | 3.20 | 0.57 | 0.64 | 0.78 |
13 | A | 245 | 235 | 4.45 | 0.38 | 0.17 | 0.29 |
14 | A | 83 | 80 | 4.31 | 0.10 | 0.72 | 0.84 |
15 | B | 3135 | 3007 | 19.49 | 39.42 | 0.75 | 0.86 |
16 | B | 3103 | 2977 | 28.57 | 57.02 | 0.75 | 0.86 |
17 | B | 3080 | 2955 | 44.02 | 41.13 | 0.75 | 0.86 |
18 | B | 1530 | 1468 | 5.01 | 0.17 | 0.75 | 0.86 |
19 | B | 1422 | 1364 | 9.38 | 0.06 | 0.75 | 0.86 |
20 | B | 1402 | 1345 | 2.64 | 0.39 | 0.75 | 0.86 |
21 | B | 1264 | 1213 | 6.25 | 0.51 | 0.75 | 0.86 |
22 | B | 1129 | 1084 | 9.99 | 0.80 | 0.75 | 0.86 |
23 | B | 1078 | 1034 | 106.86 | 2.91 | 0.75 | 0.86 |
24 | B | 963 | 924 | 41.68 | 2.77 | 0.75 | 0.86 |
25 | B | 787 | 755 | 3.79 | 0.93 | 0.75 | 0.86 |
26 | B | 418 | 401 | 8.36 | 0.27 | 0.75 | 0.86 |
27 | B | 175 | 168 | 10.02 | 0.11 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.31393 | 0.09575 | 0.09059 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.959 |
C2 | 0.000 | 1.261 | 0.127 |
C3 | 0.000 | -1.261 | 0.127 |
F4 | 1.193 | 1.341 | -0.600 |
F5 | -1.193 | -1.341 | -0.600 |
H6 | 0.880 | -0.006 | 1.603 |
H7 | -0.880 | 0.006 | 1.603 |
H8 | -0.817 | 1.266 | -0.591 |
H9 | -0.057 | 2.149 | 0.753 |
H10 | 0.817 | -1.266 | -0.591 |
H11 | 0.057 | -2.149 | 0.753 |
C1 | C2 | C3 | F4 | F5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5104 | 1.5104 | 2.3778 | 2.3778 | 1.0909 | 1.0909 | 2.1616 | 2.1594 | 2.1616 | 2.1594 | C2 | 1.5104 | 2.5212 | 1.3997 | 2.9535 | 2.1350 | 2.1283 | 1.0876 | 1.0880 | 2.7508 | 3.4668 | C3 | 1.5104 | 2.5212 | 2.9535 | 1.3997 | 2.1283 | 2.1350 | 2.7508 | 3.4668 | 1.0876 | 1.0880 | F4 | 2.3778 | 1.3997 | 2.9535 | 3.5907 | 2.6018 | 3.3075 | 2.0115 | 2.0115 | 2.6345 | 3.9118 | F5 | 2.3778 | 2.9535 | 1.3997 | 3.5907 | 3.3075 | 2.6018 | 2.6345 | 3.9118 | 2.0115 | 2.0115 | H6 | 1.0909 | 2.1350 | 2.1283 | 2.6018 | 3.3075 | 1.7601 | 3.0517 | 2.4988 | 2.5317 | 2.4482 | H7 | 1.0909 | 2.1283 | 2.1350 | 3.3075 | 2.6018 | 1.7601 | 2.5317 | 2.4482 | 3.0517 | 2.4988 | H8 | 2.1616 | 1.0876 | 2.7508 | 2.0115 | 2.6345 | 3.0517 | 2.5317 | 1.7782 | 3.0133 | 3.7724 | H9 | 2.1594 | 1.0880 | 3.4668 | 2.0115 | 3.9118 | 2.4988 | 2.4482 | 1.7782 | 3.7724 | 4.2991 | H10 | 2.1616 | 2.7508 | 1.0876 | 2.6345 | 2.0115 | 2.5317 | 3.0517 | 3.0133 | 3.7724 | 1.7782 | H11 | 2.1594 | 3.4668 | 1.0880 | 3.9118 | 2.0115 | 2.4482 | 2.4988 | 3.7724 | 4.2991 | 1.7782 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 109.534 | C1 | C2 | H8 | 111.580 | |
C1 | C2 | H9 | 111.379 | C1 | C3 | F5 | 109.534 | |
C1 | C3 | H10 | 111.580 | C1 | C3 | H11 | 111.379 | |
C2 | C1 | C3 | 113.156 | C2 | C1 | H6 | 109.255 | |
C2 | C1 | H7 | 108.736 | C3 | C1 | H6 | 108.736 | |
C3 | C1 | H7 | 109.255 | F4 | C2 | H8 | 107.275 | |
F4 | C2 | H9 | 107.256 | F5 | C3 | H10 | 107.275 | |
F5 | C3 | H11 | 107.256 | H6 | C1 | H7 | 107.552 | |
H8 | C2 | H9 | 109.638 | H10 | C3 | H11 | 109.638 |