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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -274.658835 |
Energy at 298.15K | -274.661222 |
Nuclear repulsion energy | 110.878816 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3245 | 3119 | 9.63 | |||
2 | A1 | 1768 | 1699 | 14.78 | |||
3 | A1 | 1341 | 1289 | 6.92 | |||
4 | A1 | 995 | 956 | 42.04 | |||
5 | A1 | 228 | 219 | 2.99 | |||
6 | A2 | 921 | 886 | 0.00 | |||
7 | A2 | 498 | 479 | 0.00 | |||
8 | B1 | 823 | 791 | 26.47 | |||
9 | B2 | 3215 | 3090 | 0.05 | |||
10 | B2 | 1464 | 1407 | 10.28 | |||
11 | B2 | 1138 | 1094 | 55.84 | |||
12 | B2 | 747 | 718 | 21.43 |
A | B | C |
---|---|---|
0.68221 | 0.18368 | 0.14472 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.666 | 0.590 |
C2 | 0.000 | -0.666 | 0.590 |
F3 | 0.000 | 1.434 | -0.562 |
F4 | 0.000 | -1.434 | -0.562 |
H5 | 0.000 | 1.230 | 1.515 |
H6 | 0.000 | -1.230 | 1.515 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3312 | 1.3844 | 2.3945 | 1.0838 | 2.1092 | C2 | 1.3312 | 2.3945 | 1.3844 | 2.1092 | 1.0838 | F3 | 1.3844 | 2.3945 | 2.8672 | 2.0872 | 3.3776 | F4 | 2.3945 | 1.3844 | 2.8672 | 3.3776 | 2.0872 | H5 | 1.0838 | 2.1092 | 2.0872 | 3.3776 | 2.4594 | H6 | 2.1092 | 1.0838 | 3.3776 | 2.0872 | 2.4594 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.694 | C1 | C2 | H6 | 121.363 | |
C2 | C1 | F3 | 123.694 | C2 | C1 | H5 | 121.363 | |
F3 | C1 | H5 | 114.943 | F4 | C2 | H6 | 114.943 |