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 | -214.584022 |
Energy at 298.15K | |
HF Energy | -213.991217 |
Nuclear repulsion energy | 78.902439 |
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 | 3830 | 3688 | ||||
2 | A | 3174 | 3056 | ||||
3 | A | 3074 | 2960 | ||||
4 | A | 1557 | 1500 | ||||
5 | A | 1490 | 1434 | ||||
6 | A | 1417 | 1365 | ||||
7 | A | 1283 | 1236 | ||||
8 | A | 1144 | 1101 | ||||
9 | A | 1092 | 1052 | ||||
10 | A | 1012 | 975 | ||||
11 | A | 552 | 532 | ||||
12 | A | 399 | 384 |
A | B | C |
---|---|---|
1.51185 | 0.34137 | 0.30127 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.015 | 0.515 | 0.049 |
F2 | 1.135 | -0.311 | -0.028 |
O3 | -1.149 | -0.217 | -0.117 |
H4 | 0.069 | 1.009 | 1.024 |
H5 | 0.066 | 1.227 | -0.774 |
H6 | -1.244 | -0.795 | 0.650 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3936 | 1.3841 | 1.0942 | 1.0888 | 1.9130 | F2 | 1.3936 | 2.2869 | 1.9961 | 2.0149 | 2.5198 | O3 | 1.3841 | 2.2869 | 2.0698 | 1.9975 | 0.9651 | H4 | 1.0942 | 1.9961 | 2.0698 | 1.8103 | 2.2615 | H5 | 1.0888 | 2.0149 | 1.9975 | 1.8103 | 2.7979 | H6 | 1.9130 | 2.5198 | 0.9651 | 2.2615 | 2.7979 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 107.707 | F2 | C1 | O3 | 110.836 | |
F2 | C1 | H4 | 106.092 | F2 | C1 | H5 | 107.893 | |
O3 | C1 | H4 | 112.748 | O3 | C1 | H5 | 107.156 | |
H4 | C1 | H5 | 112.058 |