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 | -576.586370 |
Energy at 298.15K | -576.591211 |
HF Energy | -576.009213 |
Nuclear repulsion energy | 144.906149 |
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' | 3258 | 3125 | 6.82 | |||
2 | A' | 3196 | 3065 | 6.94 | |||
3 | A' | 3179 | 3048 | 3.09 | |||
4 | A' | 3063 | 2938 | 18.45 | |||
5 | A' | 1683 | 1614 | 22.95 | |||
6 | A' | 1473 | 1413 | 3.40 | |||
7 | A' | 1399 | 1342 | 4.56 | |||
8 | A' | 1341 | 1286 | 33.46 | |||
9 | A' | 1244 | 1193 | 0.58 | |||
10 | A' | 1093 | 1048 | 1.26 | |||
11 | A' | 948 | 909 | 18.39 | |||
12 | A' | 771 | 739 | 40.61 | |||
13 | A' | 562 | 539 | 0.72 | |||
14 | A' | 227 | 218 | 1.09 | |||
15 | A" | 3138 | 3010 | 11.23 | |||
16 | A" | 1473 | 1412 | 5.86 | |||
17 | A" | 1050 | 1007 | 2.52 | |||
18 | A" | 925 | 887 | 0.10 | |||
19 | A" | 700 | 671 | 47.48 | |||
20 | A" | 394 | 378 | 1.90 | |||
21 | A" | 106 | 102 | 0.08 |
A | B | C |
---|---|---|
0.46985 | 0.11856 | 0.09639 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.930 | 0.000 |
C2 | -1.252 | 0.431 | 0.000 |
C3 | -1.648 | -1.018 | 0.000 |
Cl4 | 1.442 | -0.063 | 0.000 |
H5 | 0.221 | 1.998 | 0.000 |
H6 | -2.051 | 1.183 | 0.000 |
H7 | -0.766 | -1.673 | 0.000 |
H8 | -2.259 | -1.250 | 0.888 |
H9 | -2.259 | -1.250 | -0.888 |
C1 | C2 | C3 | Cl4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3481 | 2.5510 | 1.7504 | 1.0911 | 2.0662 | 2.7131 | 3.2617 | 3.2617 | C2 | 1.3481 | 1.5016 | 2.7392 | 2.1511 | 1.0966 | 2.1595 | 2.1504 | 2.1504 | C3 | 2.5510 | 1.5016 | 3.2338 | 3.5479 | 2.2373 | 1.0986 | 1.1024 | 1.1024 | Cl4 | 1.7504 | 2.7392 | 3.2338 | 2.3954 | 3.7080 | 2.7327 | 3.9864 | 3.9864 | H5 | 1.0911 | 2.1511 | 3.5479 | 2.3954 | 2.4134 | 3.8016 | 4.1814 | 4.1814 | H6 | 2.0662 | 1.0966 | 2.2373 | 3.7080 | 2.4134 | 3.1317 | 2.5977 | 2.5977 | H7 | 2.7131 | 2.1595 | 1.0986 | 2.7327 | 3.8016 | 3.1317 | 1.7878 | 1.7878 | H8 | 3.2617 | 2.1504 | 1.1024 | 3.9864 | 4.1814 | 2.5977 | 1.7878 | 1.7756 | H9 | 3.2617 | 2.1504 | 1.1024 | 3.9864 | 4.1814 | 2.5977 | 1.7878 | 1.7756 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 126.973 | C1 | C2 | H6 | 114.988 | |
C2 | C1 | Cl4 | 123.749 | C2 | C1 | H5 | 123.397 | |
C2 | C3 | H7 | 111.359 | C2 | C3 | H8 | 110.402 | |
C2 | C3 | H9 | 110.402 | C3 | C2 | H6 | 118.039 | |
Cl4 | C1 | H5 | 112.854 | H7 | C3 | H8 | 108.636 | |
H7 | C3 | H9 | 108.636 | H8 | C3 | H9 | 107.289 |