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 | -1194.243103 |
Energy at 298.15K | -1194.243877 |
HF Energy | -1193.516389 |
Nuclear repulsion energy | 354.840454 |
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 | 1937 | 1789 | 190.14 | |||
2 | A1 | 1118 | 1033 | 192.85 | |||
3 | A1 | 662 | 612 | 3.39 | |||
4 | A1 | 461 | 425 | 0.97 | |||
5 | A1 | 276 | 255 | 0.08 | |||
6 | A2 | 167 | 154 | 0.00 | |||
7 | B1 | 662 | 612 | 15.32 | |||
8 | B1 | 356 | 329 | 0.16 | |||
9 | B2 | 1463 | 1352 | 139.63 | |||
10 | B2 | 1079 | 997 | 113.90 | |||
11 | B2 | 488 | 451 | 0.47 | |||
12 | B2 | 200 | 184 | 2.82 |
A | B | C |
---|---|---|
0.08641 | 0.07400 | 0.03986 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.087 |
C2 | 0.000 | 0.000 | -0.232 |
F3 | 0.000 | 1.082 | 1.821 |
F4 | 0.000 | -1.082 | 1.821 |
Cl5 | 0.000 | 1.467 | -1.115 |
Cl6 | 0.000 | -1.467 | -1.115 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3186 | 1.3077 | 1.3077 | 2.6460 | 2.6460 | C2 | 1.3186 | 2.3208 | 2.3208 | 1.7127 | 1.7127 | F3 | 1.3077 | 2.3208 | 2.1638 | 2.9616 | 3.8886 | F4 | 1.3077 | 2.3208 | 2.1638 | 3.8886 | 2.9616 | Cl5 | 2.6460 | 1.7127 | 2.9616 | 3.8886 | 2.9349 | Cl6 | 2.6460 | 1.7127 | 3.8886 | 2.9616 | 2.9349 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.042 | C1 | C2 | Cl6 | 121.042 | |
C2 | C1 | F3 | 124.175 | C2 | C1 | F4 | 124.175 | |
F3 | C1 | F4 | 111.650 | Cl5 | C2 | Cl6 | 117.915 |