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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -1195.851732 |
Energy at 298.15K | -1195.855340 |
HF Energy | -1194.843220 |
Nuclear repulsion energy | 377.578859 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3167 | 3022 | 0.60 | |||
2 | A | 1449 | 1383 | 12.86 | |||
3 | A | 1354 | 1292 | 20.15 | |||
4 | A | 1170 | 1117 | 142.75 | |||
5 | A | 1107 | 1056 | 121.05 | |||
6 | A | 870 | 831 | 79.84 | |||
7 | A | 474 | 452 | 0.55 | |||
8 | A | 322 | 307 | 1.50 | |||
9 | A | 173 | 165 | 0.76 | |||
10 | A | 84 | 80 | 0.58 | |||
11 | B | 3177 | 3031 | 16.66 | |||
12 | B | 1395 | 1331 | 11.16 | |||
13 | B | 1277 | 1219 | 37.81 | |||
14 | B | 1127 | 1076 | 24.13 | |||
15 | B | 864 | 824 | 106.02 | |||
16 | B | 444 | 424 | 12.61 | |||
17 | B | 403 | 385 | 8.36 | |||
18 | B | 342 | 327 | 11.26 |
A | B | C |
---|---|---|
0.09837 | 0.06041 | 0.03890 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.224 | 0.731 | 0.396 |
C2 | 0.224 | -0.731 | 0.396 |
H3 | -1.311 | 0.805 | 0.357 |
H4 | 1.311 | -0.805 | 0.357 |
F5 | 0.224 | 1.294 | 1.551 |
F6 | -0.224 | -1.294 | 1.551 |
Cl7 | 0.458 | 1.605 | -0.982 |
Cl8 | -0.458 | -1.605 | -0.982 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5281 | 1.0900 | 2.1710 | 1.3606 | 2.3305 | 1.7688 | 2.7215 | C2 | 1.5281 | 2.1710 | 1.0900 | 2.3305 | 1.3606 | 2.7215 | 1.7688 | H3 | 1.0900 | 2.1710 | 3.0760 | 2.0046 | 2.6476 | 2.3586 | 2.8853 | H4 | 2.1710 | 1.0900 | 3.0760 | 2.6476 | 2.0046 | 2.8853 | 2.3586 | F5 | 1.3606 | 2.3305 | 2.0046 | 2.6476 | 2.6260 | 2.5626 | 3.9092 | F6 | 2.3305 | 1.3606 | 2.6476 | 2.0046 | 2.6260 | 3.9092 | 2.5626 | Cl7 | 1.7688 | 2.7215 | 2.3586 | 2.8853 | 2.5626 | 3.9092 | 3.3376 | Cl8 | 2.7215 | 1.7688 | 2.8853 | 2.3586 | 3.9092 | 2.5626 | 3.3376 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 110.935 | C1 | C2 | F6 | 107.420 | |
C1 | C2 | Cl8 | 111.064 | C2 | C1 | H3 | 110.935 | |
C2 | C1 | F5 | 107.420 | C2 | C1 | Cl7 | 111.064 | |
H3 | C1 | F5 | 109.277 | H3 | C1 | Cl7 | 108.857 | |
H4 | C2 | F6 | 109.277 | H4 | C2 | Cl8 | 108.857 | |
F5 | C1 | Cl7 | 109.251 | F6 | C2 | Cl8 | 109.251 |