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 | -214.634270 |
Energy at 298.15K | |
HF Energy | -213.991591 |
Nuclear repulsion energy | 79.073514 |
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 | 3838 | 3669 | ||||
2 | A | 3166 | 3027 | ||||
3 | A | 3069 | 2934 | ||||
4 | A | 1561 | 1492 | ||||
5 | A | 1495 | 1429 | ||||
6 | A | 1423 | 1360 | ||||
7 | A | 1291 | 1234 | ||||
8 | A | 1153 | 1102 | ||||
9 | A | 1097 | 1049 | ||||
10 | A | 1031 | 985 | ||||
11 | A | 557 | 533 | ||||
12 | A | 398 | 380 |
A | B | C |
---|---|---|
1.51654 | 0.34316 | 0.30276 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.016 | 0.513 | 0.049 |
F2 | 1.131 | -0.311 | -0.028 |
O3 | -1.146 | -0.215 | -0.117 |
H4 | 0.069 | 1.008 | 1.022 |
H5 | 0.069 | 1.226 | -0.772 |
H6 | -1.244 | -0.794 | 0.648 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3885 | 1.3819 | 1.0936 | 1.0883 | 1.9122 | F2 | 1.3885 | 2.2807 | 1.9930 | 2.0112 | 2.5158 | O3 | 1.3819 | 2.2807 | 2.0670 | 1.9958 | 0.9643 | H4 | 1.0936 | 1.9930 | 2.0670 | 1.8075 | 2.2611 | H5 | 1.0883 | 2.0112 | 1.9958 | 1.8075 | 2.7967 | H6 | 1.9122 | 2.5158 | 0.9643 | 2.2611 | 2.7967 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 107.852 | F2 | C1 | O3 | 110.820 | |
F2 | C1 | H4 | 106.218 | F2 | C1 | H5 | 107.973 | |
O3 | C1 | H4 | 112.708 | O3 | C1 | H5 | 107.198 | |
H4 | C1 | H5 | 111.868 |