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 | -636.396565 |
Energy at 298.15K | -636.398843 |
HF Energy | -635.789543 |
Nuclear repulsion energy | 148.511412 |
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' | 3369 | 3185 | 0.01 | |||
2 | A' | 3260 | 3082 | 2.32 | |||
3 | A' | 1748 | 1653 | 121.63 | |||
4 | A' | 1447 | 1368 | 3.25 | |||
5 | A' | 1224 | 1157 | 190.17 | |||
6 | A' | 970 | 917 | 48.00 | |||
7 | A' | 718 | 678 | 38.86 | |||
8 | A' | 434 | 410 | 2.43 | |||
9 | A' | 377 | 356 | 0.10 | |||
10 | A" | 849 | 803 | 64.19 | |||
11 | A" | 725 | 685 | 0.39 | |||
12 | A" | 505 | 478 | 0.67 |
A | B | C |
---|---|---|
0.35225 | 0.16744 | 0.11349 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.447 | 0.000 |
C2 | -0.977 | 1.349 | 0.000 |
F3 | 1.303 | 0.809 | 0.000 |
Cl4 | -0.184 | -1.264 | 0.000 |
H5 | -0.733 | 2.400 | 0.000 |
H6 | -2.007 | 1.035 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3295 | 1.3528 | 1.7204 | 2.0862 | 2.0916 | C2 | 1.3295 | 2.3431 | 2.7302 | 1.0791 | 1.0775 | F3 | 1.3528 | 2.3431 | 2.5513 | 2.5840 | 3.3184 | Cl4 | 1.7204 | 2.7302 | 2.5513 | 3.7047 | 2.9337 | H5 | 2.0862 | 1.0791 | 2.5840 | 3.7047 | 1.8679 | H6 | 2.0916 | 1.0775 | 3.3184 | 2.9337 | 1.8679 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.661 | C1 | C2 | H6 | 120.314 | |
C2 | C1 | F3 | 121.740 | C2 | C1 | Cl4 | 126.586 | |
F3 | C1 | Cl4 | 111.674 | H5 | C2 | H6 | 120.024 |