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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -214.763015 |
Energy at 298.15K | |
HF Energy | -214.004694 |
Nuclear repulsion energy | 79.320967 |
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 | 3848 | 3848 | ||||
2 | A | 3150 | 3150 | ||||
3 | A | 3061 | 3061 | ||||
4 | A | 1551 | 1551 | ||||
5 | A | 1471 | 1471 | ||||
6 | A | 1420 | 1420 | ||||
7 | A | 1290 | 1290 | ||||
8 | A | 1155 | 1155 | ||||
9 | A | 1087 | 1087 | ||||
10 | A | 1042 | 1042 | ||||
11 | A | 548 | 548 | ||||
12 | A | 382 | 382 |
A | B | C |
---|---|---|
1.53078 | 0.34466 | 0.30456 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.019 | 0.510 | 0.047 |
F2 | 1.128 | -0.311 | -0.025 |
O3 | -1.141 | -0.217 | -0.119 |
H4 | 0.065 | 1.009 | 1.014 |
H5 | 0.074 | 1.219 | -0.773 |
H6 | -1.275 | -0.758 | 0.662 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3821 | 1.3787 | 1.0897 | 1.0849 | 1.9129 | F2 | 1.3821 | 2.2732 | 1.9882 | 2.0026 | 2.5391 | O3 | 1.3787 | 2.2732 | 2.0598 | 1.9910 | 0.9600 | H4 | 1.0897 | 1.9882 | 2.0598 | 1.7993 | 2.2451 | H5 | 1.0849 | 2.0026 | 1.9910 | 1.7993 | 2.7902 | H6 | 1.9129 | 2.5391 | 0.9600 | 2.2451 | 2.7902 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.431 | F2 | C1 | O3 | 110.850 | |
F2 | C1 | H4 | 106.499 | F2 | C1 | H5 | 107.932 | |
O3 | C1 | H4 | 112.595 | O3 | C1 | H5 | 107.239 | |
H4 | C1 | H5 | 111.669 |