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 | -1194.431965 |
Energy at 298.15K | -1194.432742 |
HF Energy | -1193.624199 |
Nuclear repulsion energy | 354.378051 |
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 | 1898 | 1757 | 17.90 | |||
2 | A1 | 1267 | 1173 | 351.33 | |||
3 | A1 | 603 | 558 | 0.28 | |||
4 | A1 | 354 | 327 | 3.32 | |||
5 | A1 | 183 | 169 | 1.50 | |||
6 | A2 | 623 | 576 | 0.00 | |||
7 | A2 | 159 | 147 | 0.00 | |||
8 | B1 | 379 | 350 | 1.22 | |||
9 | B2 | 1310 | 1212 | 33.00 | |||
10 | B2 | 1029 | 953 | 210.70 | |||
11 | B2 | 459 | 425 | 0.38 | |||
12 | B2 | 443 | 410 | 0.60 |
A | B | C |
---|---|---|
0.10473 | 0.06304 | 0.03935 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.660 | 0.412 |
C2 | 0.000 | -0.660 | 0.412 |
F3 | 0.000 | 1.317 | 1.552 |
F4 | 0.000 | -1.317 | 1.552 |
Cl5 | 0.000 | 1.653 | -0.967 |
Cl6 | 0.000 | -1.653 | -0.967 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3194 | 1.3161 | 2.2819 | 1.6992 | 2.6923 | C2 | 1.3194 | 2.2819 | 1.3161 | 2.6923 | 1.6992 | F3 | 1.3161 | 2.2819 | 2.6339 | 2.5412 | 3.8942 | F4 | 2.2819 | 1.3161 | 2.6339 | 3.8942 | 2.5412 | Cl5 | 1.6992 | 2.6923 | 2.5412 | 3.8942 | 3.3057 | Cl6 | 2.6923 | 1.6992 | 3.8942 | 2.5412 | 3.3057 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.961 | C1 | C2 | Cl6 | 125.767 | |
C2 | C1 | F3 | 119.961 | C2 | C1 | Cl5 | 125.767 | |
F3 | C1 | Cl5 | 114.272 | F4 | C2 | Cl6 | 114.272 |