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 | -214.710040 |
Energy at 298.15K | |
HF Energy | -213.993831 |
Nuclear repulsion energy | 79.882718 |
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 | 3949 | 3683 | 51.91 | |||
2 | A | 3191 | 2976 | 32.61 | |||
3 | A | 3117 | 2907 | 56.91 | |||
4 | A | 1585 | 1478 | 1.82 | |||
5 | A | 1499 | 1398 | 34.93 | |||
6 | A | 1444 | 1347 | 21.71 | |||
7 | A | 1320 | 1231 | 8.63 | |||
8 | A | 1197 | 1117 | 161.67 | |||
9 | A | 1124 | 1048 | 154.23 | |||
10 | A | 1079 | 1007 | 52.31 | |||
11 | A | 565 | 527 | 28.19 | |||
12 | A | 388 | 362 | 117.00 |
A | B | C |
---|---|---|
1.55304 | 0.34968 | 0.30894 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.022 | 0.505 | 0.046 |
F2 | 1.119 | -0.310 | -0.025 |
O3 | -1.134 | -0.213 | -0.118 |
H4 | 0.068 | 1.007 | 1.007 |
H5 | 0.077 | 1.215 | -0.766 |
H6 | -1.270 | -0.757 | 0.654 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3681 | 1.3704 | 1.0855 | 1.0808 | 1.9056 | F2 | 1.3681 | 2.2569 | 1.9761 | 1.9896 | 2.5237 | O3 | 1.3704 | 2.2569 | 2.0493 | 1.9816 | 0.9547 | H4 | 1.0855 | 1.9761 | 2.0493 | 1.7861 | 2.2422 | H5 | 1.0808 | 1.9896 | 1.9816 | 1.7861 | 2.7792 | H6 | 1.9056 | 2.5237 | 0.9547 | 2.2422 | 2.7792 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.762 | F2 | C1 | O3 | 110.997 | |
F2 | C1 | H4 | 106.729 | F2 | C1 | H5 | 108.096 | |
O3 | C1 | H4 | 112.603 | O3 | C1 | H5 | 107.290 | |
H4 | C1 | H5 | 111.074 |