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 | -577.886742 |
Energy at 298.15K | -577.894408 |
HF Energy | -577.206155 |
Nuclear repulsion energy | 164.400796 |
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' | 3124 | 3055 | ||||
2 | A' | 3102 | 3033 | ||||
3 | A' | 3078 | 3009 | ||||
4 | A' | 3019 | 2952 | ||||
5 | A' | 1486 | 1453 | ||||
6 | A' | 1472 | 1439 | ||||
7 | A' | 1399 | 1368 | ||||
8 | A' | 1272 | 1244 | ||||
9 | A' | 1176 | 1150 | ||||
10 | A' | 1065 | 1042 | ||||
11 | A' | 901 | 881 | ||||
12 | A' | 622 | 608 | ||||
13 | A' | 417 | 408 | ||||
14 | A' | 334 | 327 | ||||
15 | A' | 266 | 261 | ||||
16 | A" | 3120 | 3051 | ||||
17 | A" | 3094 | 3025 | ||||
18 | A" | 3015 | 2948 | ||||
19 | A" | 1465 | 1433 | ||||
20 | A" | 1460 | 1428 | ||||
21 | A" | 1390 | 1359 | ||||
22 | A" | 1342 | 1312 | ||||
23 | A" | 1152 | 1126 | ||||
24 | A" | 943 | 922 | ||||
25 | A" | 923 | 903 | ||||
26 | A" | 321 | 314 | ||||
27 | A" | 233 | 228 |
A | B | C |
---|---|---|
0.26492 | 0.14886 | 0.10485 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.907 | 1.016 | 0.000 |
C2 | 0.582 | -0.062 | 0.000 |
C3 | 0.582 | -0.903 | 1.278 |
C4 | 0.582 | -0.903 | -1.278 |
H5 | 1.428 | 0.646 | 0.000 |
H6 | 1.495 | -1.529 | 1.305 |
H7 | 1.495 | -1.529 | -1.305 |
H8 | 0.566 | -0.262 | 2.176 |
H9 | 0.566 | -0.262 | -2.176 |
H10 | -0.302 | -1.566 | 1.301 |
H11 | -0.302 | -1.566 | -1.301 |
Cl1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Cl1 | 1.8384 | 2.7450 | 2.7450 | 2.3637 | 3.7350 | 3.7350 | 2.9216 | 2.9216 | 2.9544 | 2.9544 | C2 | 1.8384 | 1.5299 | 1.5299 | 1.1030 | 2.1652 | 2.1652 | 2.1847 | 2.1847 | 2.1760 | 2.1760 | C3 | 2.7450 | 1.5299 | 2.5560 | 2.1791 | 1.1071 | 2.8105 | 1.1031 | 3.5126 | 1.1049 | 2.8054 | C4 | 2.7450 | 1.5299 | 2.5560 | 2.1791 | 2.8105 | 1.1071 | 3.5126 | 1.1031 | 2.8054 | 1.1049 | H5 | 2.3637 | 1.1030 | 2.1791 | 2.1791 | 2.5371 | 2.5371 | 2.5100 | 2.5100 | 3.0946 | 3.0946 | H6 | 3.7350 | 2.1652 | 1.1071 | 2.8105 | 2.5371 | 2.6109 | 1.7958 | 3.8190 | 1.7971 | 3.1657 | H7 | 3.7350 | 2.1652 | 2.8105 | 1.1071 | 2.5371 | 2.6109 | 3.8190 | 1.7958 | 3.1657 | 1.7971 | H8 | 2.9216 | 2.1847 | 1.1031 | 3.5126 | 2.5100 | 1.7958 | 3.8190 | 4.3510 | 1.7941 | 3.8128 | H9 | 2.9216 | 2.1847 | 3.5126 | 1.1031 | 2.5100 | 3.8190 | 1.7958 | 4.3510 | 3.8128 | 1.7941 | H10 | 2.9544 | 2.1760 | 1.1049 | 2.8054 | 3.0946 | 1.7971 | 3.1657 | 1.7941 | 3.8128 | 2.6014 | H11 | 2.9544 | 2.1760 | 2.8054 | 1.1049 | 3.0946 | 3.1657 | 1.7971 | 3.8128 | 1.7941 | 2.6014 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | C3 | 108.816 | Cl1 | C2 | C4 | 108.816 | |
Cl1 | C3 | H5 | 55.963 | C2 | C3 | H6 | 109.341 | |
C2 | C3 | H8 | 111.105 | C2 | C3 | H10 | 110.307 | |
C2 | C4 | H7 | 109.341 | C2 | C4 | H9 | 111.105 | |
C2 | C4 | H11 | 110.307 | C3 | C2 | C4 | 113.303 | |
C3 | C2 | H5 | 110.665 | C4 | C2 | H5 | 110.665 | |
H6 | C3 | H8 | 108.681 | H6 | C3 | H10 | 108.669 | |
H7 | C4 | H9 | 108.681 | H7 | C4 | H11 | 108.669 | |
H8 | C3 | H10 | 108.685 | H9 | C4 | H11 | 108.685 |