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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHClCHCH2CH3 ((E)-1-Chloro-1-butene)
1A C1
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3+ INChIKey=DUDKKPVINWLFBI-ONEGZZNKSA-N
B3LYP/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.1541 |
-0.9876 |
1.0051 |
|
0.1341 |
-0.7067 |
1.2215 |
| C2 |
-0.0554 |
-0.0814 |
0.4052 |
|
0.0610 |
0.0215 |
0.4120 |
| H3 |
-1.1611 |
1.3255 |
-0.8265 |
|
1.1981 |
1.0163 |
-1.1489 |
| Cl4 |
-2.8018 |
-0.3248 |
-0.0664 |
|
2.7831 |
-0.4631 |
-0.0119 |
| C5 |
-1.1377 |
0.4354 |
-0.2060 |
|
1.1504 |
0.3147 |
-0.3222 |
| H6 |
1.2926 |
1.4521 |
-0.3101 |
|
-1.2356 |
1.3855 |
-0.6551 |
| H7 |
1.6726 |
0.8331 |
1.2991 |
|
-1.6056 |
1.2133 |
1.0627 |
| C8 |
1.3353 |
0.5347 |
0.2936 |
|
-1.3042 |
0.6541 |
0.1624 |
| H9 |
3.3686 |
0.0095 |
-0.3533 |
|
-3.3722 |
0.0789 |
-0.3077 |
| H10 |
2.4467 |
-1.3691 |
0.2834 |
|
-2.4963 |
-1.1353 |
0.6486 |
| H11 |
2.0877 |
-0.7381 |
-1.3371 |
|
-2.1470 |
-0.9533 |
-1.0829 |
| C12 |
2.3727 |
-0.4517 |
-0.3168 |
|
-2.3964 |
-0.4046 |
-0.1659 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
Cl4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
| H1 |
|
1.0913 |
3.1176 |
2.9322 |
2.1117 |
3.1264 |
2.5958 |
2.2454 |
3.9050 |
2.7259 |
3.2518 |
2.9016 |
| C2 |
1.0913 |
| 2.1723 |
2.7972 |
1.3461 |
2.1634 |
2.1497 |
1.5251 |
3.5083 |
2.8167 |
2.8390 |
2.5601 |
| H3 |
3.1176 |
2.1723 |
| 2.4482 |
1.0853 |
2.5106 |
3.5764 |
2.8482 |
4.7407 |
4.6378 |
3.8825 |
3.9882 |
| Cl4 |
2.9322 |
2.7972 |
2.4482 |
| 1.8349 |
4.4700 |
4.8193 |
4.2408 |
6.1862 |
5.3628 |
5.0688 |
5.1821 |
| C5 |
2.1117 |
1.3461 |
1.0853 |
1.8349 |
| 2.6364 |
3.2127 |
2.5249 |
4.5288 |
4.0427 |
3.6138 |
3.6225 |
| H6 |
3.1264 |
2.1634 |
2.5106 |
4.4700 |
2.6364 |
| 1.7655 |
1.0990 |
2.5285 |
3.1054 |
2.5464 |
2.1889 |
| H7 |
2.5958 |
2.1497 |
3.5764 |
4.8193 |
3.2127 |
1.7655 |
|
1.1018 |
2.5071 |
2.5457 |
3.0969 |
2.1799 |
| C8 |
2.2454 |
1.5251 |
2.8482 |
4.2408 |
2.5249 |
1.0990 |
1.1018 |
| 2.1974 |
2.2045 |
2.2012 |
1.5562 |
| H9 |
3.9050 |
3.5083 |
4.7407 |
6.1862 |
4.5288 |
2.5285 |
2.5071 |
2.1974 |
| 1.7765 |
1.7797 |
1.0982 |
| H10 |
2.7259 |
2.8167 |
4.6378 |
5.3628 |
4.0427 |
3.1054 |
2.5457 |
2.2045 |
1.7765 |
| 1.7757 |
1.0987 |
| H11 |
3.2518 |
2.8390 |
3.8825 |
5.0688 |
3.6138 |
2.5464 |
3.0969 |
2.2012 |
1.7797 |
1.7757 |
|
1.0974 |
| C12 |
2.9016 |
2.5601 |
3.9882 |
5.1821 |
3.6225 |
2.1889 |
2.1799 |
1.5562 |
1.0982 |
1.0987 |
1.0974 |
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Maximum atom distance is 6.1862Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
Cl4 |
122.385 |
|
C2 |
C8 |
C12 |
112.369 |
|
C5 |
C2 |
C8 |
123.014 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
119.717 |
|
H1 |
C2 |
C8 |
117.266 |
|
C2 |
C5 |
H3 |
126.284 |
|
C2 |
C8 |
H6 |
109.993 |
|
C2 |
C8 |
H7 |
108.768 |
|
H3 |
C5 |
Cl4 |
111.331 |
|
H6 |
C8 |
H7 |
106.684 |
|
H6 |
C8 |
C12 |
109.853 |
|
H7 |
C8 |
C12 |
109.000 |
|
C8 |
C12 |
H9 |
110.575 |
|
C8 |
C12 |
H10 |
111.092 |
|
C8 |
C12 |
H11 |
110.913 |
|
H9 |
C12 |
H10 |
107.926 |
|
H9 |
C12 |
H11 |
108.309 |
|
H10 |
C12 |
H11 |
107.908 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.