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 | -214.560864 |
Energy at 298.15K | |
HF Energy | -213.992282 |
Nuclear repulsion energy | 79.400486 |
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 | 3896 | 3693 | 41.63 | |||
2 | A | 3194 | 3028 | 34.45 | |||
3 | A | 3100 | 2939 | 60.61 | |||
4 | A | 1580 | 1498 | 5.23 | |||
5 | A | 1515 | 1437 | 50.88 | |||
6 | A | 1438 | 1363 | 15.59 | |||
7 | A | 1311 | 1242 | 7.11 | |||
8 | A | 1177 | 1116 | 141.47 | |||
9 | A | 1118 | 1060 | 132.12 | |||
10 | A | 1067 | 1012 | 114.03 | |||
11 | A | 567 | 538 | 41.53 | |||
12 | A | 395 | 374 | 128.28 |
A | B | C |
---|---|---|
1.52377 | 0.34674 | 0.30554 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.019 | 0.512 | 0.048 |
F2 | 1.123 | -0.312 | -0.028 |
O3 | -1.142 | -0.212 | -0.116 |
H4 | 0.073 | 1.007 | 1.020 |
H5 | 0.075 | 1.227 | -0.768 |
H6 | -1.240 | -0.801 | 0.638 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3797 | 1.3779 | 1.0924 | 1.0871 | 1.9117 | F2 | 1.3797 | 2.2691 | 1.9860 | 2.0039 | 2.5036 | O3 | 1.3779 | 2.2691 | 2.0623 | 1.9943 | 0.9608 | H4 | 1.0924 | 1.9860 | 2.0623 | 1.8019 | 2.2670 | H5 | 1.0871 | 2.0039 | 1.9943 | 1.8019 | 2.7957 | H6 | 1.9117 | 2.5036 | 0.9608 | 2.2670 | 2.7957 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.330 | F2 | C1 | O3 | 110.743 | |
F2 | C1 | H4 | 106.331 | F2 | C1 | H5 | 108.072 | |
O3 | C1 | H4 | 112.688 | O3 | C1 | H5 | 107.417 | |
H4 | C1 | H5 | 111.531 |