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 | -213.075719 |
Energy at 298.15K | |
HF Energy | -212.725694 |
Nuclear repulsion energy | 76.863636 |
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 | 3485 | 3379 | ||||
2 | A | 3122 | 3028 | ||||
3 | A | 3012 | 2921 | ||||
4 | A | 1606 | 1557 | ||||
5 | A | 1494 | 1449 | ||||
6 | A | 1425 | 1382 | ||||
7 | A | 1284 | 1246 | ||||
8 | A | 1086 | 1053 | ||||
9 | A | 1075 | 1042 | ||||
10 | A | 1004 | 974 | ||||
11 | A | 525 | 509 | ||||
12 | A | 384 | 372 |
A | B | C |
---|---|---|
1.47044 | 0.32014 | 0.28281 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.023 | 0.522 | 0.051 |
F2 | 1.172 | -0.316 | -0.031 |
O3 | -1.191 | -0.214 | -0.114 |
H4 | 0.075 | 1.044 | 1.019 |
H5 | 0.040 | 1.240 | -0.773 |
H6 | -1.277 | -0.860 | 0.637 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4243 | 1.4296 | 1.1005 | 1.0927 | 1.9858 | F2 | 1.4243 | 2.3667 | 2.0384 | 2.0620 | 2.5956 | O3 | 1.4296 | 2.3667 | 2.1135 | 2.0156 | 0.9945 | H4 | 1.1005 | 2.0384 | 2.1135 | 1.8024 | 2.3657 | H5 | 1.0927 | 2.0620 | 2.0156 | 1.8024 | 2.8514 | H6 | 1.9858 | 2.5956 | 0.9945 | 2.3657 | 2.8514 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.682 | F2 | C1 | O3 | 112.055 | |
F2 | C1 | H4 | 106.976 | F2 | C1 | H5 | 109.311 | |
O3 | C1 | H4 | 112.658 | O3 | C1 | H5 | 105.314 | |
H4 | C1 | H5 | 110.537 |