Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -214.466662 |
Energy at 298.15K | |
HF Energy | -213.917817 |
Nuclear repulsion energy | 78.848774 |
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 | 3820 | 3641 | ||||
2 | A | 3137 | 2990 | ||||
3 | A | 3038 | 2895 | ||||
4 | A | 1532 | 1460 | ||||
5 | A | 1468 | 1399 | ||||
6 | A | 1419 | 1353 | ||||
7 | A | 1274 | 1214 | ||||
8 | A | 1168 | 1113 | ||||
9 | A | 1087 | 1036 | ||||
10 | A | 1042 | 993 | ||||
11 | A | 551 | 525 | ||||
12 | A | 400 | 381 |
A | B | C |
---|---|---|
1.50960 | 0.34126 | 0.30141 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.016 | 0.510 | 0.048 |
F2 | 1.134 | -0.311 | -0.029 |
O3 | -1.150 | -0.216 | -0.117 |
H4 | 0.069 | 1.024 | 1.030 |
H5 | 0.063 | 1.238 | -0.779 |
H6 | -1.232 | -0.793 | 0.657 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3880 | 1.3839 | 1.1095 | 1.1034 | 1.9045 | F2 | 1.3880 | 2.2874 | 2.0087 | 2.0267 | 2.5102 | O3 | 1.3839 | 2.2874 | 2.0835 | 2.0064 | 0.9687 | H4 | 1.1095 | 2.0087 | 2.0835 | 1.8213 | 2.2665 | H5 | 1.1034 | 2.0267 | 2.0064 | 1.8213 | 2.8047 | H6 | 1.9045 | 2.5102 | 0.9687 | 2.2665 | 2.8047 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 106.772 | F2 | C1 | O3 | 111.220 | |
F2 | C1 | H4 | 106.555 | F2 | C1 | H5 | 108.338 | |
O3 | C1 | H4 | 112.902 | O3 | C1 | H5 | 107.000 | |
H4 | C1 | H5 | 110.781 |