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 | -213.039212 |
Energy at 298.15K | |
HF Energy | -212.727722 |
Nuclear repulsion energy | 77.613276 |
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 | 3638 | 3389 | 7.66 | |||
2 | A | 3209 | 2990 | 45.07 | |||
3 | A | 3108 | 2896 | 70.04 | |||
4 | A | 1645 | 1533 | 4.06 | |||
5 | A | 1533 | 1428 | 43.81 | |||
6 | A | 1455 | 1355 | 19.98 | |||
7 | A | 1317 | 1227 | 8.84 | |||
8 | A | 1136 | 1059 | 136.48 | |||
9 | A | 1116 | 1040 | 44.18 | |||
10 | A | 1050 | 978 | 112.78 | |||
11 | A | 539 | 502 | 78.98 | |||
12 | A | 379 | 353 | 134.44 |
A | B | C |
---|---|---|
1.48570 | 0.32801 | 0.28891 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.025 | 0.521 | 0.051 |
F2 | 1.157 | -0.316 | -0.030 |
O3 | -1.177 | -0.210 | -0.111 |
H4 | 0.077 | 1.036 | 1.013 |
H5 | 0.050 | 1.235 | -0.766 |
H6 | -1.267 | -0.870 | 0.613 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4101 | 1.4159 | 1.0929 | 1.0859 | 1.9798 | F2 | 1.4101 | 2.3381 | 2.0210 | 2.0434 | 2.5683 | O3 | 1.4159 | 2.3381 | 2.0947 | 2.0059 | 0.9841 | H4 | 1.0929 | 2.0210 | 2.0947 | 1.7904 | 2.3664 | H5 | 1.0859 | 2.0434 | 2.0059 | 1.7904 | 2.8408 | H6 | 1.9798 | 2.5683 | 0.9841 | 2.3664 | 2.8408 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 109.852 | F2 | C1 | O3 | 111.658 | |
F2 | C1 | H4 | 107.009 | F2 | C1 | H5 | 109.220 | |
O3 | C1 | H4 | 112.585 | O3 | C1 | H5 | 105.849 | |
H4 | C1 | H5 | 110.524 |