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 | -1195.069404 |
Energy at 298.15K | -1195.070119 |
HF Energy | -1193.703259 |
Nuclear repulsion energy | 355.824166 |
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 | 1877 | 1877 | 167.74 | |||
2 | A1 | 1085 | 1085 | 175.61 | |||
3 | A1 | 652 | 652 | 3.41 | |||
4 | A1 | 450 | 450 | 1.23 | |||
5 | A1 | 263 | 263 | 0.18 | |||
6 | A2 | 162 | 162 | 0.00 | |||
7 | B1 | 652 | 652 | 6.49 | |||
8 | B1 | 339 | 339 | 0.06 | |||
9 | B2 | 1407 | 1407 | 141.24 | |||
10 | B2 | 1036 | 1036 | 108.66 | |||
11 | B2 | 477 | 477 | 0.21 | |||
12 | B2 | 190 | 190 | 2.33 |
A | B | C |
---|---|---|
0.08667 | 0.07453 | 0.04007 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.084 |
C2 | 0.000 | 0.000 | -0.234 |
F3 | 0.000 | 1.076 | 1.815 |
F4 | 0.000 | -1.076 | 1.815 |
Cl5 | 0.000 | 1.467 | -1.111 |
Cl6 | 0.000 | -1.467 | -1.111 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3181 | 1.3003 | 1.3003 | 2.6403 | 2.6403 | C2 | 1.3181 | 2.3138 | 2.3138 | 1.7093 | 1.7093 | F3 | 1.3003 | 2.3138 | 2.1515 | 2.9517 | 3.8763 | F4 | 1.3003 | 2.3138 | 2.1515 | 3.8763 | 2.9517 | Cl5 | 2.6403 | 1.7093 | 2.9517 | 3.8763 | 2.9342 | Cl6 | 2.6403 | 1.7093 | 3.8763 | 2.9517 | 2.9342 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 120.873 | C1 | C2 | Cl6 | 120.873 | |
C2 | C1 | F3 | 124.176 | C2 | C1 | F4 | 124.176 | |
F3 | C1 | F4 | 111.648 | Cl5 | C2 | Cl6 | 118.255 |