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 | -1194.422924 |
Energy at 298.15K | -1194.423574 |
HF Energy | -1193.515177 |
Nuclear repulsion energy | 353.024715 |
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 | 1870 | 1755 | 135.59 | |||
2 | A1 | 1082 | 1015 | 173.04 | |||
3 | A1 | 640 | 601 | 2.91 | |||
4 | A1 | 447 | 419 | 1.16 | |||
5 | A1 | 270 | 253 | 0.11 | |||
6 | A2 | 161 | 151 | 0.00 | |||
7 | B1 | 606 | 569 | 11.37 | |||
8 | B1 | 340 | 319 | 0.14 | |||
9 | B2 | 1420 | 1333 | 127.63 | |||
10 | B2 | 1044 | 980 | 112.60 | |||
11 | B2 | 472 | 443 | 0.46 | |||
12 | B2 | 194 | 182 | 2.71 |
A | B | C |
---|---|---|
0.08553 | 0.07332 | 0.03948 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.092 |
C2 | 0.000 | 0.000 | -0.237 |
F3 | 0.000 | 1.092 | 1.830 |
F4 | 0.000 | -1.092 | 1.830 |
Cl5 | 0.000 | 1.473 | -1.120 |
Cl6 | 0.000 | -1.473 | -1.120 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3288 | 1.3177 | 1.3177 | 2.6575 | 2.6575 | C2 | 1.3288 | 2.3375 | 2.3375 | 1.7176 | 1.7176 | F3 | 1.3177 | 2.3375 | 2.1831 | 2.9745 | 3.9090 | F4 | 1.3177 | 2.3375 | 2.1831 | 3.9090 | 2.9745 | Cl5 | 2.6575 | 1.7176 | 2.9745 | 3.9090 | 2.9467 | Cl6 | 2.6575 | 1.7176 | 3.9090 | 2.9745 | 2.9467 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.933 | C1 | C2 | Cl6 | 120.933 | |
C2 | C1 | F3 | 124.068 | C2 | C1 | F4 | 124.068 | |
F3 | C1 | F4 | 111.864 | Cl5 | C2 | Cl6 | 118.134 |