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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -251.984179 |
Energy at 298.15K | |
HF Energy | -251.536340 |
Nuclear repulsion energy | 129.506217 |
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 | 3480 | 3345 | 2.73 | |||
2 | A | 3121 | 2999 | 38.75 | |||
3 | A | 3114 | 2993 | 20.97 | |||
4 | A | 3066 | 2946 | 22.54 | |||
5 | A | 3013 | 2896 | 37.99 | |||
6 | A | 1587 | 1525 | 1.44 | |||
7 | A | 1580 | 1519 | 0.55 | |||
8 | A | 1458 | 1401 | 16.99 | |||
9 | A | 1448 | 1392 | 41.90 | |||
10 | A | 1428 | 1373 | 2.94 | |||
11 | A | 1280 | 1231 | 8.20 | |||
12 | A | 1253 | 1204 | 15.09 | |||
13 | A | 1145 | 1101 | 4.59 | |||
14 | A | 1061 | 1020 | 28.70 | |||
15 | A | 1022 | 982 | 38.10 | |||
16 | A | 899 | 864 | 10.47 | |||
17 | A | 872 | 838 | 26.32 | |||
18 | A | 518 | 498 | 45.10 | |||
19 | A | 493 | 474 | 138.26 | |||
20 | A | 306 | 294 | 2.51 | |||
21 | A | 177 | 170 | 14.22 |
A | B | C |
---|---|---|
0.47138 | 0.19329 | 0.15406 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.699 | 0.631 | 0.280 |
C2 | -0.726 | 0.610 | -0.281 |
O3 | 1.399 | -0.573 | -0.188 |
F4 | -1.297 | -0.641 | 0.166 |
H5 | 1.257 | 1.493 | -0.098 |
H6 | 0.655 | 0.681 | 1.380 |
H7 | -1.338 | 1.442 | 0.088 |
H8 | -0.702 | 0.606 | -1.376 |
H9 | 0.773 | -1.318 | 0.021 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5322 | 1.4700 | 2.3697 | 1.0946 | 1.1018 | 2.2010 | 2.1697 | 1.9682 | C2 | 1.5322 | 2.4344 | 1.4455 | 2.1792 | 2.1615 | 1.0960 | 1.0957 | 2.4615 | O3 | 1.4700 | 2.4344 | 2.7200 | 2.0736 | 2.1419 | 3.4100 | 2.6862 | 0.9956 | F4 | 2.3697 | 1.4455 | 2.7200 | 3.3389 | 2.6517 | 2.0843 | 2.0704 | 2.1829 | H5 | 1.0946 | 2.1792 | 2.0736 | 3.3389 | 1.7912 | 2.6025 | 2.5018 | 2.8558 | H6 | 1.1018 | 2.1615 | 2.1419 | 2.6517 | 1.7912 | 2.4945 | 3.0732 | 2.4203 | H7 | 2.2010 | 1.0960 | 3.4100 | 2.0843 | 2.6025 | 2.4945 | 1.8012 | 3.4756 | H8 | 2.1697 | 1.0957 | 2.6862 | 2.0704 | 2.5018 | 3.0732 | 1.8012 | 2.7988 | H9 | 1.9682 | 2.4615 | 0.9956 | 2.1829 | 2.8558 | 2.4203 | 3.4756 | 2.7988 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 105.430 | C1 | C2 | H7 | 112.693 | |
C1 | C2 | H8 | 110.203 | C1 | O3 | H9 | 104.282 | |
C2 | C1 | O3 | 108.352 | C2 | C1 | H5 | 111.020 | |
C2 | C1 | H6 | 109.202 | O3 | C1 | H5 | 107.002 | |
O3 | C1 | H6 | 111.987 |