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 | -1194.584871 |
Energy at 298.15K | -1194.585527 |
HF Energy | -1193.633964 |
Nuclear repulsion energy | 353.261364 |
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 | 1796 | 1707 | 161.37 | |||
2 | A1 | 1058 | 1005 | 180.34 | |||
3 | A1 | 641 | 609 | 2.75 | |||
4 | A1 | 447 | 425 | 0.77 | |||
5 | A1 | 272 | 258 | 0.32 | |||
6 | A2 | 158 | 150 | 0.00 | |||
7 | B1 | 603 | 573 | 11.02 | |||
8 | B1 | 332 | 316 | 0.20 | |||
9 | B2 | 1366 | 1298 | 153.93 | |||
10 | B2 | 1027 | 976 | 125.77 | |||
11 | B2 | 468 | 445 | 0.44 | |||
12 | B2 | 191 | 182 | 2.54 |
A | B | C |
---|---|---|
0.08582 | 0.07320 | 0.03951 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.097 |
C2 | 0.000 | 0.000 | -0.240 |
F3 | 0.000 | 1.088 | 1.831 |
F4 | 0.000 | -1.088 | 1.831 |
Cl5 | 0.000 | 1.471 | -1.120 |
Cl6 | 0.000 | -1.471 | -1.120 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3377 | 1.3123 | 1.3123 | 2.6616 | 2.6616 | C2 | 1.3377 | 2.3396 | 2.3396 | 1.7146 | 1.7146 | F3 | 1.3123 | 2.3396 | 2.1763 | 2.9761 | 3.9066 | F4 | 1.3123 | 2.3396 | 2.1763 | 3.9066 | 2.9761 | Cl5 | 2.6616 | 1.7146 | 2.9761 | 3.9066 | 2.9429 | Cl6 | 2.6616 | 1.7146 | 3.9066 | 2.9761 | 2.9429 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.885 | C1 | C2 | Cl6 | 120.885 | |
C2 | C1 | F3 | 123.981 | C2 | C1 | F4 | 123.981 | |
F3 | C1 | F4 | 112.038 | Cl5 | C2 | Cl6 | 118.230 |