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 | -214.616133 |
Energy at 298.15K | |
HF Energy | -213.998884 |
Nuclear repulsion energy | 80.019566 |
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 | 4015 | 4015 | 67.44 | |||
2 | A | 3253 | 3253 | 26.67 | |||
3 | A | 3167 | 3167 | 51.14 | |||
4 | A | 1612 | 1612 | 1.69 | |||
5 | A | 1520 | 1520 | 33.28 | |||
6 | A | 1457 | 1457 | 23.27 | |||
7 | A | 1333 | 1333 | 9.90 | |||
8 | A | 1215 | 1215 | 165.99 | |||
9 | A | 1133 | 1133 | 155.24 | |||
10 | A | 1092 | 1092 | 80.57 | |||
11 | A | 571 | 571 | 27.92 | |||
12 | A | 380 | 380 | 121.10 |
A | B | C |
---|---|---|
1.54906 | 0.35190 | 0.31037 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.021 | 0.507 | 0.046 |
F2 | 1.115 | -0.311 | -0.025 |
O3 | -1.130 | -0.212 | -0.117 |
H4 | 0.069 | 1.004 | 1.009 |
H5 | 0.082 | 1.215 | -0.767 |
H6 | -1.274 | -0.762 | 0.645 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3680 | 1.3672 | 1.0841 | 1.0797 | 1.9096 | F2 | 1.3680 | 2.2492 | 1.9731 | 1.9867 | 2.5218 | O3 | 1.3672 | 2.2492 | 2.0456 | 1.9815 | 0.9507 | H4 | 1.0841 | 1.9731 | 2.0456 | 1.7879 | 2.2485 | H5 | 1.0797 | 1.9867 | 1.9815 | 1.7879 | 2.7819 | H6 | 1.9096 | 2.5218 | 0.9507 | 2.2485 | 2.7819 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 109.629 | F2 | C1 | O3 | 110.637 | |
F2 | C1 | H4 | 106.582 | F2 | C1 | H5 | 107.936 | |
O3 | C1 | H4 | 112.612 | O3 | C1 | H5 | 107.570 | |
H4 | C1 | H5 | 111.434 |