Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -214.708172 |
Energy at 298.15K | |
HF Energy | -214.004171 |
Nuclear repulsion energy | 79.077883 |
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 | 3836 | 3836 | ||||
2 | A | 3157 | 3157 | ||||
3 | A | 3065 | 3065 | ||||
4 | A | 1544 | 1544 | ||||
5 | A | 1463 | 1463 | ||||
6 | A | 1413 | 1413 | ||||
7 | A | 1281 | 1281 | ||||
8 | A | 1143 | 1143 | ||||
9 | A | 1079 | 1079 | ||||
10 | A | 1024 | 1024 | ||||
11 | A | 542 | 542 | ||||
12 | A | 386 | 386 |
A | B | C |
---|---|---|
1.52290 | 0.34230 | 0.30257 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.017 | 0.512 | 0.047 |
F2 | 1.133 | -0.311 | -0.026 |
O3 | -1.145 | -0.218 | -0.120 |
H4 | 0.066 | 1.011 | 1.016 |
H5 | 0.072 | 1.220 | -0.776 |
H6 | -1.276 | -0.757 | 0.666 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3881 | 1.3822 | 1.0918 | 1.0869 | 1.9145 | F2 | 1.3881 | 2.2811 | 1.9930 | 2.0081 | 2.5451 | O3 | 1.3822 | 2.2811 | 2.0657 | 1.9952 | 0.9617 | H4 | 1.0918 | 1.9930 | 2.0657 | 1.8043 | 2.2470 | H5 | 1.0869 | 2.0081 | 1.9952 | 1.8043 | 2.7940 | H6 | 1.9145 | 2.5451 | 0.9617 | 2.2470 | 2.7940 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.191 | F2 | C1 | O3 | 110.862 | |
F2 | C1 | H4 | 106.350 | F2 | C1 | H5 | 107.838 | |
O3 | C1 | H4 | 112.700 | O3 | C1 | H5 | 107.210 | |
H4 | C1 | H5 | 111.819 |