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 | -214.454547 |
Energy at 298.15K | |
HF Energy | -213.941286 |
Nuclear repulsion energy | 79.150601 |
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 | 3969 | 3969 | 59.80 | |||
2 | A | 3250 | 3250 | 27.87 | |||
3 | A | 3160 | 3160 | 52.44 | |||
4 | A | 1570 | 1570 | 2.61 | |||
5 | A | 1488 | 1488 | 38.64 | |||
6 | A | 1439 | 1439 | 18.47 | |||
7 | A | 1302 | 1302 | 7.83 | |||
8 | A | 1193 | 1193 | 162.51 | |||
9 | A | 1106 | 1106 | 100.67 | |||
10 | A | 1050 | 1050 | 133.20 | |||
11 | A | 554 | 554 | 30.49 | |||
12 | A | 380 | 380 | 116.63 |
A | B | C |
---|---|---|
1.51669 | 0.34401 | 0.30344 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.014 | 0.513 | 0.047 |
F2 | 1.130 | -0.312 | -0.026 |
O3 | -1.142 | -0.217 | -0.117 |
H4 | 0.068 | 1.013 | 1.021 |
H5 | 0.075 | 1.226 | -0.777 |
H6 | -1.270 | -0.779 | 0.646 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3898 | 1.3771 | 1.0956 | 1.0912 | 1.9181 | F2 | 1.3898 | 2.2757 | 1.9950 | 2.0105 | 2.5364 | O3 | 1.3771 | 2.2757 | 2.0663 | 1.9989 | 0.9569 | H4 | 1.0956 | 1.9950 | 2.0663 | 1.8107 | 2.2671 | H5 | 1.0912 | 2.0105 | 1.9989 | 1.8107 | 2.8024 | H6 | 1.9181 | 2.5364 | 0.9569 | 2.2671 | 2.8024 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 109.206 | F2 | C1 | O3 | 110.665 | |
F2 | C1 | H4 | 106.166 | F2 | C1 | H5 | 107.656 | |
O3 | C1 | H4 | 112.872 | O3 | C1 | H5 | 107.598 | |
H4 | C1 | H5 | 111.789 |