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 | -317.150203 |
Energy at 298.15K | |
HF Energy | -316.976480 |
Nuclear repulsion energy | 185.649856 |
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 | 3186 | 3186 | 26.13 | 48.24 | 0.75 | 0.86 |
2 | A | 3118 | 3118 | 1.52 | 182.72 | 0.02 | 0.03 |
3 | A | 3079 | 3079 | 9.36 | 76.67 | 0.19 | 0.33 |
4 | A | 1572 | 1572 | 0.66 | 20.40 | 0.73 | 0.85 |
5 | A | 1534 | 1534 | 7.76 | 11.61 | 0.75 | 0.86 |
6 | A | 1459 | 1459 | 8.10 | 2.50 | 0.73 | 0.84 |
7 | A | 1339 | 1339 | 0.37 | 26.56 | 0.71 | 0.83 |
8 | A | 1242 | 1242 | 0.79 | 16.62 | 0.74 | 0.85 |
9 | A | 1131 | 1131 | 5.69 | 3.45 | 0.75 | 0.86 |
10 | A | 974 | 974 | 37.69 | 7.21 | 0.74 | 0.85 |
11 | A | 884 | 884 | 1.92 | 10.87 | 0.06 | 0.12 |
12 | A | 542 | 542 | 3.75 | 1.18 | 0.69 | 0.82 |
13 | A | 251 | 251 | 6.40 | 0.35 | 0.38 | 0.55 |
14 | A | 90 | 90 | 5.31 | 0.07 | 0.71 | 0.83 |
15 | B | 3186 | 3186 | 23.22 | 44.01 | 0.75 | 0.86 |
16 | B | 3130 | 3130 | 36.33 | 46.59 | 0.75 | 0.86 |
17 | B | 3113 | 3113 | 36.50 | 64.28 | 0.75 | 0.86 |
18 | B | 1574 | 1574 | 4.26 | 0.14 | 0.75 | 0.86 |
19 | B | 1452 | 1452 | 2.31 | 0.41 | 0.75 | 0.86 |
20 | B | 1428 | 1428 | 10.73 | 3.91 | 0.75 | 0.86 |
21 | B | 1242 | 1242 | 6.86 | 1.82 | 0.75 | 0.86 |
22 | B | 1156 | 1156 | 10.68 | 1.72 | 0.75 | 0.86 |
23 | B | 1091 | 1091 | 33.45 | 3.44 | 0.75 | 0.86 |
24 | B | 957 | 957 | 46.86 | 5.25 | 0.75 | 0.86 |
25 | B | 802 | 802 | 5.40 | 1.72 | 0.75 | 0.86 |
26 | B | 406 | 406 | 9.47 | 0.48 | 0.75 | 0.86 |
27 | B | 191 | 191 | 16.34 | 0.13 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.28854 | 0.09826 | 0.09191 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.001 |
C2 | 0.000 | 1.260 | 0.151 |
C3 | 0.000 | -1.260 | 0.151 |
F4 | 1.220 | 1.270 | -0.641 |
F5 | -1.220 | -1.270 | -0.641 |
H6 | 0.885 | -0.004 | 1.649 |
H7 | -0.885 | 0.004 | 1.649 |
H8 | -0.837 | 1.267 | -0.548 |
H9 | 0.001 | 2.168 | 0.757 |
H10 | 0.837 | -1.267 | -0.548 |
H11 | -0.001 | -2.168 | 0.757 |
C1 | C2 | C3 | F4 | F5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5197 | 1.5197 | 2.4079 | 2.4079 | 1.0962 | 1.0962 | 2.1692 | 2.1821 | 2.1692 | 2.1821 | C2 | 1.5197 | 2.5195 | 1.4545 | 2.9178 | 2.1500 | 2.1450 | 1.0907 | 1.0917 | 2.7519 | 3.4811 | C3 | 1.5197 | 2.5195 | 2.9178 | 1.4545 | 2.1450 | 2.1500 | 2.7519 | 3.4811 | 1.0907 | 1.0917 | F4 | 2.4079 | 1.4545 | 2.9178 | 3.5210 | 2.6418 | 3.3575 | 2.0588 | 2.0603 | 2.5669 | 3.9070 | F5 | 2.4079 | 2.9178 | 1.4545 | 3.5210 | 3.3575 | 2.6418 | 2.5669 | 3.9070 | 2.0588 | 2.0603 | H6 | 1.0962 | 2.1500 | 2.1450 | 2.6418 | 3.3575 | 1.7695 | 3.0667 | 2.5092 | 2.5338 | 2.5029 | H7 | 1.0962 | 2.1450 | 2.1500 | 3.3575 | 2.6418 | 1.7695 | 2.5338 | 2.5029 | 3.0667 | 2.5092 | H8 | 2.1692 | 1.0907 | 2.7519 | 2.0588 | 2.5669 | 3.0667 | 2.5338 | 1.7936 | 3.0369 | 3.7683 | H9 | 2.1821 | 1.0917 | 3.4811 | 2.0603 | 3.9070 | 2.5092 | 2.5029 | 1.7936 | 3.7683 | 4.3367 | H10 | 2.1692 | 2.7519 | 1.0907 | 2.5669 | 2.0588 | 2.5338 | 3.0667 | 3.0369 | 3.7683 | 1.7936 | H11 | 2.1821 | 3.4811 | 1.0917 | 3.9070 | 2.0603 | 2.5029 | 2.5092 | 3.7683 | 4.3367 | 1.7936 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.090 | C1 | C2 | H8 | 111.339 | |
C1 | C2 | H9 | 112.324 | C1 | C3 | F5 | 108.090 | |
C1 | C3 | H10 | 111.339 | C1 | C3 | H11 | 112.324 | |
C2 | C1 | C3 | 111.978 | C2 | C1 | H6 | 109.480 | |
C2 | C1 | H7 | 109.089 | C3 | C1 | H6 | 109.089 | |
C3 | C1 | H7 | 109.480 | F4 | C2 | H8 | 107.112 | |
F4 | C2 | H9 | 107.175 | F5 | C3 | H10 | 107.112 | |
F5 | C3 | H11 | 107.175 | H6 | C1 | H7 | 107.626 | |
H8 | C2 | H9 | 110.541 | H10 | C3 | H11 | 110.541 |