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 | -213.065626 |
Energy at 298.15K | |
HF Energy | -212.726682 |
Nuclear repulsion energy | 77.234608 |
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 | 3533 | 3379 | 2.75 | |||
2 | A | 3138 | 3001 | 44.53 | |||
3 | A | 3038 | 2906 | 69.99 | |||
4 | A | 1615 | 1545 | 3.95 | |||
5 | A | 1505 | 1439 | 41.53 | |||
6 | A | 1438 | 1375 | 18.20 | |||
7 | A | 1296 | 1240 | 7.95 | |||
8 | A | 1113 | 1064 | 129.44 | |||
9 | A | 1096 | 1048 | 28.66 | |||
10 | A | 1026 | 981 | 111.00 | |||
11 | A | 530 | 507 | 77.47 | |||
12 | A | 378 | 361 | 125.33 |
A | B | C |
---|---|---|
1.47472 | 0.32446 | 0.28607 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.026 | 0.521 | 0.051 |
F2 | 1.163 | -0.317 | -0.031 |
O3 | -1.184 | -0.211 | -0.112 |
H4 | 0.077 | 1.042 | 1.017 |
H5 | 0.047 | 1.240 | -0.770 |
H6 | -1.269 | -0.868 | 0.624 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4154 | 1.4238 | 1.0986 | 1.0915 | 1.9837 | F2 | 1.4154 | 2.3510 | 2.0306 | 2.0533 | 2.5777 | O3 | 1.4238 | 2.3510 | 2.1065 | 2.0138 | 0.9910 | H4 | 1.0986 | 2.0306 | 2.1065 | 1.7988 | 2.3694 | H5 | 1.0915 | 2.0533 | 2.0138 | 1.7988 | 2.8499 | H6 | 1.9837 | 2.5777 | 0.9910 | 2.3694 | 2.8499 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 109.153 | F2 | C1 | O3 | 111.801 | |
F2 | C1 | H4 | 107.077 | F2 | C1 | H5 | 109.303 | |
O3 | C1 | H4 | 112.617 | O3 | C1 | H5 | 105.615 | |
H4 | C1 | H5 | 110.431 |