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 | -214.440465 |
Energy at 298.15K | |
HF Energy | -213.919723 |
Nuclear repulsion energy | 78.898418 |
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 | 3916 | 3690 | 48.08 | |||
2 | A | 3246 | 3059 | 29.58 | |||
3 | A | 3145 | 2963 | 53.84 | |||
4 | A | 1590 | 1498 | 3.84 | |||
5 | A | 1488 | 1402 | 50.38 | |||
6 | A | 1422 | 1340 | 15.01 | |||
7 | A | 1293 | 1219 | 7.03 | |||
8 | A | 1180 | 1112 | 164.38 | |||
9 | A | 1096 | 1033 | 118.32 | |||
10 | A | 1042 | 982 | 125.79 | |||
11 | A | 548 | 517 | 44.98 | |||
12 | A | 393 | 371 | 137.23 |
A | B | C |
---|---|---|
1.50919 | 0.34160 | 0.30107 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.013 | 0.517 | 0.049 |
F2 | 1.135 | -0.312 | -0.028 |
O3 | -1.147 | -0.216 | -0.116 |
H4 | 0.069 | 1.010 | 1.020 |
H5 | 0.069 | 1.225 | -0.773 |
H6 | -1.261 | -0.802 | 0.640 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3974 | 1.3817 | 1.0906 | 1.0854 | 1.9266 | F2 | 1.3974 | 2.2854 | 1.9951 | 2.0132 | 2.5347 | O3 | 1.3817 | 2.2854 | 2.0669 | 1.9958 | 0.9633 | H4 | 1.0906 | 1.9951 | 2.0669 | 1.8053 | 2.2797 | H5 | 1.0854 | 2.0132 | 1.9958 | 1.8053 | 2.8053 | H6 | 1.9266 | 2.5347 | 0.9633 | 2.2797 | 2.8053 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 109.183 | F2 | C1 | O3 | 110.646 | |
F2 | C1 | H4 | 105.966 | F2 | C1 | H5 | 107.704 | |
O3 | C1 | H4 | 112.921 | O3 | C1 | H5 | 107.387 | |
H4 | C1 | H5 | 112.129 |