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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -276.329422 |
Energy at 298.15K | -276.331907 |
HF Energy | -275.737575 |
Nuclear repulsion energy | 116.932245 |
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 | 3278 | 3091 | 7.06 | |||
2 | A1 | 1815 | 1711 | 233.76 | |||
3 | A1 | 1447 | 1364 | 2.40 | |||
4 | A1 | 948 | 894 | 64.88 | |||
5 | A1 | 542 | 511 | 5.14 | |||
6 | A2 | 739 | 696 | 0.00 | |||
7 | B1 | 789 | 744 | 84.63 | |||
8 | B1 | 620 | 585 | 6.76 | |||
9 | B2 | 3388 | 3195 | 0.50 | |||
10 | B2 | 1372 | 1294 | 221.20 | |||
11 | B2 | 985 | 929 | 13.33 | |||
12 | B2 | 436 | 412 | 1.04 |
A | B | C |
---|---|---|
0.35934 | 0.34501 | 0.17602 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.379 |
C2 | 0.000 | 0.000 | 0.050 |
H3 | 0.000 | 0.937 | 1.907 |
H4 | 0.000 | -0.937 | 1.907 |
F5 | 0.000 | 1.093 | -0.688 |
F6 | 0.000 | -1.093 | -0.688 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3285 | 1.0757 | 1.0757 | 2.3386 | 2.3386 | C2 | 1.3285 | 2.0797 | 2.0797 | 1.3196 | 1.3196 | H3 | 1.0757 | 2.0797 | 1.8745 | 2.6000 | 3.2953 | H4 | 1.0757 | 2.0797 | 1.8745 | 3.2953 | 2.6000 | F5 | 2.3386 | 1.3196 | 2.6000 | 3.2953 | 2.1867 | F6 | 2.3386 | 1.3196 | 3.2953 | 2.6000 | 2.1867 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 124.047 | C1 | C2 | F6 | 124.047 | |
C2 | C1 | H3 | 119.397 | C2 | C1 | H4 | 119.397 | |
H3 | C1 | H4 | 121.206 | F5 | C2 | F6 | 111.905 |
Electronic state