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 | NULL | 1A' |
hartrees | |
---|---|
Energy at 0K | -252.410659 |
Energy at 298.15K | -252.414229 |
HF Energy | -251.796212 |
Nuclear repulsion energy | 118.420667 |
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' | 3224 | 3051 | 3.08 | |||
2 | A' | 3106 | 2939 | 0.55 | |||
3 | A' | 1987 | 1880 | 240.05 | |||
4 | A' | 1526 | 1444 | 11.93 | |||
5 | A' | 1464 | 1386 | 48.26 | |||
6 | A' | 1286 | 1217 | 205.38 | |||
7 | A' | 1054 | 997 | 26.17 | |||
8 | A' | 882 | 835 | 36.88 | |||
9 | A' | 612 | 579 | 23.17 | |||
10 | A' | 418 | 396 | 0.08 | |||
11 | A" | 3182 | 3011 | 2.09 | |||
12 | A" | 1526 | 1444 | 9.31 | |||
13 | A" | 1108 | 1049 | 9.27 | |||
14 | A" | 578 | 547 | 7.74 | |||
15 | A" | 145 | 137 | 0.10 |
A | B | C |
---|---|---|
0.36525 | 0.32258 | 0.17696 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.186 | 0.000 |
C2 | 1.034 | -0.898 | 0.000 |
O3 | 0.152 | 1.366 | 0.000 |
F4 | -1.249 | -0.350 | 0.000 |
H5 | 2.030 | -0.453 | 0.000 |
H6 | 0.899 | -1.529 | 0.884 |
H7 | 0.899 | -1.529 | -0.884 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4974 | 1.1900 | 1.3592 | 2.1280 | 2.1284 | 2.1284 | C2 | 1.4974 | 2.4294 | 2.3479 | 1.0908 | 1.0950 | 1.0950 | O3 | 1.1900 | 2.4294 | 2.2150 | 2.6147 | 3.1180 | 3.1180 | F4 | 1.3592 | 2.3479 | 2.2150 | 3.2808 | 2.6052 | 2.6052 | H5 | 2.1280 | 1.0908 | 2.6147 | 3.2808 | 1.7943 | 1.7943 | H6 | 2.1284 | 1.0950 | 3.1180 | 2.6052 | 1.7943 | 1.7685 | H7 | 2.1284 | 1.0950 | 3.1180 | 2.6052 | 1.7943 | 1.7685 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.612 | C1 | C2 | H6 | 109.397 | |
C1 | C2 | H7 | 109.397 | C2 | C1 | O3 | 129.013 | |
C2 | C1 | F4 | 110.466 | O3 | C1 | F4 | 120.520 | |
H5 | C2 | H6 | 110.346 | H5 | C2 | H7 | 110.346 | |
H6 | C2 | H7 | 107.711 |
Electronic state