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 | -276.656075 |
Energy at 298.15K | -276.658529 |
Nuclear repulsion energy | 114.085817 |
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 | 3286 | 3068 | 6.50 | |||
2 | A1 | 1823 | 1702 | 51.29 | |||
3 | A1 | 1314 | 1227 | 35.38 | |||
4 | A1 | 1052 | 982 | 61.57 | |||
5 | A1 | 240 | 224 | 2.42 | |||
6 | A2 | 891 | 832 | 0.00 | |||
7 | A2 | 524 | 489 | 0.00 | |||
8 | B1 | 805 | 752 | 38.72 | |||
9 | B2 | 3261 | 3045 | 3.57 | |||
10 | B2 | 1438 | 1343 | 39.29 | |||
11 | B2 | 1186 | 1108 | 106.49 | |||
12 | B2 | 792 | 739 | 30.85 |
A | B | C |
---|---|---|
0.71927 | 0.19606 | 0.15407 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.661 | 0.573 |
C2 | 0.000 | -0.661 | 0.573 |
F3 | 0.000 | 1.381 | -0.547 |
F4 | 0.000 | -1.381 | -0.547 |
H5 | 0.000 | 1.236 | 1.484 |
H6 | 0.000 | -1.236 | 1.484 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3219 | 1.3314 | 2.3286 | 1.0773 | 2.1045 | C2 | 1.3219 | 2.3286 | 1.3314 | 2.1045 | 1.0773 | F3 | 1.3314 | 2.3286 | 2.7610 | 2.0361 | 3.3124 | F4 | 2.3286 | 1.3314 | 2.7610 | 3.3124 | 2.0361 | H5 | 1.0773 | 2.1045 | 2.0361 | 3.3124 | 2.4724 | H6 | 2.1045 | 1.0773 | 3.3124 | 2.0361 | 2.4724 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.716 | C1 | C2 | H6 | 122.276 | |
C2 | C1 | F3 | 122.716 | C2 | C1 | H5 | 122.276 | |
F3 | C1 | H5 | 115.008 | F4 | C2 | H6 | 115.008 |