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 | -1193.914762 |
Energy at 298.15K | -1193.914974 |
HF Energy | -1193.397670 |
Nuclear repulsion energy | 337.204961 |
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 | 1711 | 1652 | 90.04 | |||
2 | A1 | 928 | 895 | 131.20 | |||
3 | A1 | 545 | 526 | 3.97 | |||
4 | A1 | 382 | 369 | 2.47 | |||
5 | A1 | 243 | 235 | 0.19 | |||
6 | A2 | 144 | 139 | 0.00 | |||
7 | B1 | 506 | 488 | 12.63 | |||
8 | B1 | 299 | 289 | 0.26 | |||
9 | B2 | 1171 | 1131 | 116.80 | |||
10 | B2 | 897 | 866 | 81.76 | |||
11 | B2 | 425 | 410 | 0.42 | |||
12 | B2 | 173 | 167 | 4.07 |
A | B | C |
---|---|---|
0.07770 | 0.06724 | 0.03605 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.124 |
C2 | 0.000 | 0.000 | -0.232 |
F3 | 0.000 | 1.143 | 1.913 |
F4 | 0.000 | -1.143 | 1.913 |
Cl5 | 0.000 | 1.547 | -1.170 |
Cl6 | 0.000 | -1.547 | -1.170 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3555 | 1.3895 | 1.3895 | 2.7669 | 2.7669 | C2 | 1.3555 | 2.4307 | 2.4307 | 1.8092 | 1.8092 | F3 | 1.3895 | 2.4307 | 2.2866 | 3.1101 | 4.0921 | F4 | 1.3895 | 2.4307 | 2.2866 | 4.0921 | 3.1101 | Cl5 | 2.7669 | 1.8092 | 3.1101 | 4.0921 | 3.0932 | Cl6 | 2.7669 | 1.8092 | 4.0921 | 3.1101 | 3.0932 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.258 | C1 | C2 | Cl6 | 121.258 | |
C2 | C1 | F3 | 124.630 | C2 | C1 | F4 | 124.630 | |
F3 | C1 | F4 | 110.741 | Cl5 | C2 | Cl6 | 117.483 |