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 | -252.417222 |
Energy at 298.15K | -252.420779 |
HF Energy | -251.795782 |
Nuclear repulsion energy | 118.253492 |
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' | 3215 | 3036 | 3.53 | |||
2 | A' | 3099 | 2927 | 0.69 | |||
3 | A' | 1962 | 1853 | 237.52 | |||
4 | A' | 1524 | 1439 | 11.96 | |||
5 | A' | 1461 | 1379 | 44.26 | |||
6 | A' | 1278 | 1207 | 201.95 | |||
7 | A' | 1050 | 991 | 27.81 | |||
8 | A' | 875 | 827 | 37.52 | |||
9 | A' | 607 | 573 | 22.69 | |||
10 | A' | 416 | 393 | 0.08 | |||
11 | A" | 3174 | 2997 | 2.48 | |||
12 | A" | 1524 | 1439 | 9.12 | |||
13 | A" | 1105 | 1043 | 8.84 | |||
14 | A" | 575 | 543 | 7.72 | |||
15 | A" | 144 | 136 | 0.10 |
A | B | C |
---|---|---|
0.36375 | 0.32210 | 0.17647 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.186 | 0.000 |
C2 | 1.035 | -0.898 | 0.000 |
O3 | 0.152 | 1.369 | 0.000 |
F4 | -1.251 | -0.352 | 0.000 |
H5 | 2.031 | -0.453 | 0.000 |
H6 | 0.900 | -1.530 | 0.884 |
H7 | 0.900 | -1.530 | -0.884 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4985 | 1.1926 | 1.3615 | 2.1293 | 2.1296 | 2.1296 | C2 | 1.4985 | 2.4325 | 2.3497 | 1.0911 | 1.0952 | 1.0952 | O3 | 1.1926 | 2.4325 | 2.2202 | 2.6173 | 3.1213 | 3.1213 | F4 | 1.3615 | 2.3497 | 2.2202 | 3.2833 | 2.6064 | 2.6064 | H5 | 2.1293 | 1.0911 | 2.6173 | 3.2833 | 1.7946 | 1.7946 | H6 | 2.1296 | 1.0952 | 3.1213 | 2.6064 | 1.7946 | 1.7689 | H7 | 2.1296 | 1.0952 | 3.1213 | 2.6064 | 1.7946 | 1.7689 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.620 | C1 | C2 | H6 | 109.398 | |
C1 | C2 | H7 | 109.398 | C2 | C1 | O3 | 128.999 | |
C2 | C1 | F4 | 110.393 | O3 | C1 | F4 | 120.608 | |
H5 | C2 | H6 | 110.339 | H5 | C2 | H7 | 110.339 | |
H6 | C2 | H7 | 107.715 |