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 | -214.684308 |
Energy at 298.15K | |
HF Energy | -214.004922 |
Nuclear repulsion energy | 79.427876 |
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 | 3887 | 3887 | 47.66 | |||
2 | A | 3171 | 3171 | 31.56 | |||
3 | A | 3083 | 3083 | 53.93 | |||
4 | A | 1563 | 1563 | 2.07 | |||
5 | A | 1484 | 1484 | 34.19 | |||
6 | A | 1430 | 1430 | 18.46 | |||
7 | A | 1299 | 1299 | 7.48 | |||
8 | A | 1170 | 1170 | 143.30 | |||
9 | A | 1099 | 1099 | 131.14 | |||
10 | A | 1056 | 1056 | 99.83 | |||
11 | A | 554 | 554 | 27.91 | |||
12 | A | 383 | 383 | 115.22 |
A | B | C |
---|---|---|
1.53195 | 0.34597 | 0.30556 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.019 | 0.510 | 0.047 |
F2 | 1.126 | -0.311 | -0.025 |
O3 | -1.139 | -0.216 | -0.119 |
H4 | 0.067 | 1.010 | 1.014 |
H5 | 0.076 | 1.220 | -0.773 |
H6 | -1.274 | -0.759 | 0.659 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3793 | 1.3771 | 1.0903 | 1.0855 | 1.9126 | F2 | 1.3793 | 2.2688 | 1.9866 | 2.0009 | 2.5350 | O3 | 1.3771 | 2.2688 | 2.0592 | 1.9912 | 0.9582 | H4 | 1.0903 | 1.9866 | 2.0592 | 1.7993 | 2.2480 | H5 | 1.0855 | 2.0009 | 1.9912 | 1.7993 | 2.7906 | H6 | 1.9126 | 2.5350 | 0.9582 | 2.2480 | 2.7906 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.637 | F2 | C1 | O3 | 110.793 | |
F2 | C1 | H4 | 106.521 | F2 | C1 | H5 | 107.945 | |
O3 | C1 | H4 | 112.631 | O3 | C1 | H5 | 107.319 | |
H4 | C1 | H5 | 111.572 |