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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -636.442804 |
Energy at 298.15K | -636.444852 |
HF Energy | -635.808871 |
Nuclear repulsion energy | 138.882862 |
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' | 3248 | 3179 | ||||
2 | A' | 3238 | 3170 | ||||
3 | A' | 1703 | 1667 | ||||
4 | A' | 1312 | 1284 | ||||
5 | A' | 1225 | 1199 | ||||
6 | A' | 1158 | 1133 | ||||
7 | A' | 884 | 865 | ||||
8 | A' | 447 | 438 | ||||
9 | A' | 268 | 262 | ||||
10 | A" | 912 | 892 | ||||
11 | A" | 772 | 755 | ||||
12 | A" | 270 | 265 |
A | B | C |
---|---|---|
1.76806 | 0.08059 | 0.07708 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.488 | 0.000 |
C2 | 1.031 | -0.377 | 0.000 |
Cl3 | -1.646 | -0.082 | 0.000 |
F4 | 2.302 | 0.070 | 0.000 |
H5 | 0.140 | 1.573 | 0.000 |
H6 | 0.938 | -1.468 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3457 | 1.7423 | 2.3400 | 1.0943 | 2.1692 | C2 | 1.3457 | 2.6939 | 1.3472 | 2.1437 | 1.0956 | Cl3 | 1.7423 | 2.6939 | 3.9517 | 2.4357 | 2.9324 | F4 | 2.3400 | 1.3472 | 3.9517 | 2.6332 | 2.0563 | H5 | 1.0943 | 2.1437 | 2.4357 | 2.6332 | 3.1442 | H6 | 2.1692 | 1.0956 | 2.9324 | 2.0563 | 3.1442 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.667 | C1 | C2 | H6 | 125.073 | |
C2 | C1 | Cl3 | 120.933 | C2 | C1 | H5 | 122.602 | |
Cl3 | C1 | H5 | 116.466 | F4 | C2 | H6 | 114.260 |