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 | -214.567589 |
Energy at 298.15K | |
HF Energy | -213.991935 |
Nuclear repulsion energy | 79.210201 |
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 | 3868 | 3695 | 39.12 | |||
2 | A | 3186 | 3043 | 34.58 | |||
3 | A | 3091 | 2953 | 60.69 | |||
4 | A | 1572 | 1502 | 5.30 | |||
5 | A | 1505 | 1438 | 49.41 | |||
6 | A | 1431 | 1367 | 14.53 | |||
7 | A | 1300 | 1242 | 6.61 | |||
8 | A | 1165 | 1113 | 129.24 | |||
9 | A | 1107 | 1057 | 119.15 | |||
10 | A | 1045 | 998 | 139.15 | |||
11 | A | 562 | 537 | 41.52 | |||
12 | A | 396 | 379 | 125.17 |
A | B | C |
---|---|---|
1.51802 | 0.34481 | 0.30396 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.017 | 0.513 | 0.049 |
F2 | 1.128 | -0.312 | -0.028 |
O3 | -1.144 | -0.214 | -0.116 |
H4 | 0.071 | 1.007 | 1.022 |
H5 | 0.072 | 1.228 | -0.770 |
H6 | -1.243 | -0.797 | 0.643 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3855 | 1.3801 | 1.0927 | 1.0874 | 1.9125 | F2 | 1.3855 | 2.2753 | 1.9894 | 2.0081 | 2.5107 | O3 | 1.3801 | 2.2753 | 2.0648 | 1.9962 | 0.9623 | H4 | 1.0927 | 1.9894 | 2.0648 | 1.8049 | 2.2638 | H5 | 1.0874 | 2.0081 | 1.9962 | 1.8049 | 2.7971 | H6 | 1.9125 | 2.5107 | 0.9623 | 2.2638 | 2.7971 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 108.143 | F2 | C1 | O3 | 110.717 | |
F2 | C1 | H4 | 106.189 | F2 | C1 | H5 | 107.984 | |
O3 | C1 | H4 | 112.716 | O3 | C1 | H5 | 107.401 | |
H4 | C1 | H5 | 111.770 |