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 | -214.555550 |
Energy at 298.15K | |
HF Energy | -213.966652 |
Nuclear repulsion energy | 79.046599 |
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 | 3875 | 3758 | ||||
2 | A | 3153 | 3057 | ||||
3 | A | 3053 | 2961 | ||||
4 | A | 1548 | 1501 | ||||
5 | A | 1490 | 1445 | ||||
6 | A | 1427 | 1384 | ||||
7 | A | 1289 | 1250 | ||||
8 | A | 1160 | 1125 | ||||
9 | A | 1096 | 1063 | ||||
10 | A | 1040 | 1009 | ||||
11 | A | 552 | 535 | ||||
12 | A | 404 | 391 |
A | B | C |
---|---|---|
1.52074 | 0.34227 | 0.30231 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.016 | 0.511 | 0.048 |
F2 | 1.132 | -0.310 | -0.029 |
O3 | -1.149 | -0.216 | -0.116 |
H4 | 0.068 | 1.015 | 1.023 |
H5 | 0.063 | 1.227 | -0.776 |
H6 | -1.231 | -0.791 | 0.650 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3873 | 1.3827 | 1.0985 | 1.0925 | 1.9005 | F2 | 1.3873 | 2.2845 | 1.9981 | 2.0154 | 2.5053 | O3 | 1.3827 | 2.2845 | 2.0715 | 1.9960 | 0.9613 | H4 | 1.0985 | 1.9981 | 2.0715 | 1.8112 | 2.2552 | H5 | 1.0925 | 2.0154 | 1.9960 | 1.8112 | 2.7888 | H6 | 1.9005 | 2.5053 | 0.9613 | 2.2552 | 2.7888 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 106.969 | F2 | C1 | O3 | 111.128 | |
F2 | C1 | H4 | 106.413 | F2 | C1 | H5 | 108.139 | |
O3 | C1 | H4 | 112.702 | O3 | C1 | H5 | 106.908 | |
H4 | C1 | H5 | 111.513 |