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 | -214.601605 |
Energy at 298.15K | |
HF Energy | -213.994084 |
Nuclear repulsion energy | 80.062823 |
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 | 4019 | 3737 | 62.08 | |||
2 | A | 3248 | 3020 | 35.99 | |||
3 | A | 3161 | 2939 | 59.47 | |||
4 | A | 1611 | 1498 | 2.37 | |||
5 | A | 1528 | 1420 | 37.46 | |||
6 | A | 1463 | 1360 | 23.92 | |||
7 | A | 1338 | 1244 | 9.66 | |||
8 | A | 1219 | 1133 | 167.59 | |||
9 | A | 1139 | 1059 | 156.76 | |||
10 | A | 1096 | 1020 | 66.60 | |||
11 | A | 574 | 533 | 29.54 | |||
12 | A | 387 | 360 | 120.99 |
A | B | C |
---|---|---|
1.55670 | 0.35162 | 0.31041 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.022 | 0.504 | 0.046 |
F2 | 1.115 | -0.310 | -0.025 |
O3 | -1.131 | -0.212 | -0.117 |
H4 | 0.069 | 1.004 | 1.007 |
H5 | 0.080 | 1.214 | -0.765 |
H6 | -1.269 | -0.762 | 0.646 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3656 | 1.3670 | 1.0842 | 1.0795 | 1.9047 | F2 | 1.3656 | 2.2506 | 1.9721 | 1.9859 | 2.5177 | O3 | 1.3670 | 2.2506 | 2.0451 | 1.9797 | 0.9504 | H4 | 1.0842 | 1.9721 | 2.0451 | 1.7846 | 2.2447 | H5 | 1.0795 | 1.9859 | 1.9797 | 1.7846 | 2.7772 | H6 | 1.9047 | 2.5177 | 0.9504 | 2.2447 | 2.7772 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 109.236 | F2 | C1 | O3 | 110.899 | |
F2 | C1 | H4 | 106.661 | F2 | C1 | H5 | 108.051 | |
O3 | C1 | H4 | 112.584 | O3 | C1 | H5 | 107.454 | |
H4 | C1 | H5 | 111.135 |