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 | -213.042113 |
Energy at 298.15K | |
HF Energy | -212.727565 |
Nuclear repulsion energy | 77.523198 |
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 | 3623 | 3385 | 7.32 | |||
2 | A | 3204 | 2994 | 45.47 | |||
3 | A | 3102 | 2898 | 70.86 | |||
4 | A | 1643 | 1535 | 4.13 | |||
5 | A | 1530 | 1429 | 43.91 | |||
6 | A | 1452 | 1357 | 19.47 | |||
7 | A | 1315 | 1228 | 9.01 | |||
8 | A | 1128 | 1054 | 124.73 | |||
9 | A | 1112 | 1039 | 58.27 | |||
10 | A | 1045 | 976 | 111.28 | |||
11 | A | 538 | 503 | 80.00 | |||
12 | A | 381 | 356 | 131.65 |
A | B | C |
---|---|---|
1.48415 | 0.32699 | 0.28814 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.024 | 0.521 | 0.051 |
F2 | 1.159 | -0.316 | -0.030 |
O3 | -1.179 | -0.210 | -0.112 |
H4 | 0.076 | 1.036 | 1.013 |
H5 | 0.049 | 1.236 | -0.767 |
H6 | -1.270 | -0.867 | 0.616 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4123 | 1.4173 | 1.0931 | 1.0861 | 1.9809 | F2 | 1.4123 | 2.3416 | 2.0225 | 2.0454 | 2.5736 | O3 | 1.4173 | 2.3416 | 2.0962 | 2.0066 | 0.9850 | H4 | 1.0931 | 2.0225 | 2.0962 | 1.7913 | 2.3652 | H5 | 1.0861 | 2.0454 | 2.0066 | 1.7913 | 2.8418 | H6 | 1.9809 | 2.5736 | 0.9850 | 2.3652 | 2.8418 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 109.777 | F2 | C1 | O3 | 111.692 | |
F2 | C1 | H4 | 106.970 | F2 | C1 | H5 | 109.214 | |
O3 | C1 | H4 | 112.595 | O3 | C1 | H5 | 105.800 | |
H4 | C1 | H5 | 110.577 |