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 | -214.396382 |
Energy at 298.15K | |
HF Energy | -213.897057 |
Nuclear repulsion energy | 78.843201 |
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 | 3760 | 3581 | 30.79 | |||
2 | A | 3174 | 3023 | 46.86 | |||
3 | A | 3074 | 2927 | 66.95 | |||
4 | A | 1590 | 1514 | 3.20 | |||
5 | A | 1496 | 1424 | 64.47 | |||
6 | A | 1438 | 1369 | 18.15 | |||
7 | A | 1292 | 1231 | 5.53 | |||
8 | A | 1177 | 1121 | 151.68 | |||
9 | A | 1111 | 1058 | 115.33 | |||
10 | A | 1062 | 1011 | 86.87 | |||
11 | A | 550 | 524 | 50.25 | |||
12 | A | 394 | 375 | 125.04 |
A | B | C |
---|---|---|
1.50739 | 0.34152 | 0.30102 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.018 | 0.514 | 0.050 |
F2 | 1.134 | -0.312 | -0.029 |
O3 | -1.150 | -0.214 | -0.116 |
H4 | 0.068 | 1.019 | 1.024 |
H5 | 0.060 | 1.232 | -0.772 |
H6 | -1.237 | -0.820 | 0.640 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3902 | 1.3856 | 1.0986 | 1.0924 | 1.9236 | F2 | 1.3902 | 2.2874 | 2.0037 | 2.0221 | 2.5150 | O3 | 1.3856 | 2.2874 | 2.0741 | 1.9964 | 0.9724 | H4 | 1.0986 | 2.0037 | 2.0741 | 1.8083 | 2.2873 | H5 | 1.0924 | 2.0221 | 1.9964 | 1.8083 | 2.8081 | H6 | 1.9236 | 2.5150 | 0.9724 | 2.2873 | 2.8081 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.044 | F2 | C1 | O3 | 110.979 | |
F2 | C1 | H4 | 106.653 | F2 | C1 | H5 | 108.478 | |
O3 | C1 | H4 | 112.709 | O3 | C1 | H5 | 106.746 | |
H4 | C1 | H5 | 111.250 |