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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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Geometry for CHClCHCH2CH3 ((Z)-1-Chloro-1-butene)
1A' CS
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3- INChIKey=DUDKKPVINWLFBI-ARJAWSKDSA-N
B3LYP/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.9519 |
-0.9696 |
0.0000 |
|
-1.8291 |
-1.1850 |
0.0000 |
| H2 |
-3.0532 |
-1.0426 |
0.0000 |
|
-2.4533 |
-2.0952 |
0.0000 |
| H3 |
-1.5782 |
-1.4984 |
0.8945 |
|
-2.0936 |
-0.5939 |
0.8945 |
| H4 |
-1.5782 |
-1.4984 |
-0.8945 |
|
-2.0936 |
-0.5939 |
-0.8945 |
| C5 |
-1.5130 |
0.5208 |
0.0000 |
|
-0.3232 |
-1.5672 |
0.0000 |
| H6 |
-1.9427 |
1.0343 |
-0.8827 |
|
-0.1005 |
-2.1986 |
-0.8827 |
| H7 |
-1.9427 |
1.0343 |
0.8827 |
|
-0.1005 |
-2.1986 |
0.8827 |
| C8 |
0.9327 |
-0.2227 |
0.0000 |
|
0.2839 |
0.9160 |
0.0000 |
| Cl9 |
2.7340 |
0.1526 |
0.0000 |
|
1.5250 |
2.2744 |
0.0000 |
| H10 |
0.7546 |
-1.2959 |
0.0000 |
|
-0.7302 |
1.3097 |
0.0000 |
| C11 |
0.0000 |
0.7680 |
0.0000 |
|
0.6607 |
-0.3915 |
0.0000 |
| H12 |
0.3306 |
1.8120 |
0.0000 |
|
1.7274 |
-0.6393 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
Cl9 |
H10 |
C11 |
H12 |
| C1 |
|
1.1037 |
1.1043 |
1.1043 |
1.5537 |
2.1897 |
2.1897 |
2.9797 |
4.8184 |
2.7260 |
2.6132 |
3.5982 |
| H2 |
1.1037 |
| 1.7842 |
1.7842 |
2.1946 |
2.5151 |
2.5151 |
4.0693 |
5.9093 |
3.8161 |
3.5497 |
4.4270 |
| H3 |
1.1043 |
1.7842 |
| 1.7890 |
2.2095 |
3.1154 |
2.5588 |
2.9550 |
4.7033 |
2.5066 |
2.9030 |
3.9246 |
| H4 |
1.1043 |
1.7842 |
1.7890 |
| 2.2095 |
2.5588 |
3.1154 |
2.9550 |
4.7033 |
2.5066 |
2.9030 |
3.9246 |
| C5 |
1.5537 |
2.1946 |
2.2095 |
2.2095 |
|
1.1079 |
1.1079 |
2.5562 |
4.2630 |
2.9056 |
1.5331 |
2.2508 |
| H6 |
2.1897 |
2.5151 |
3.1154 |
2.5588 |
1.1079 |
| 1.7654 |
3.2599 |
4.8403 |
3.6720 |
2.1504 |
2.5596 |
| H7 |
2.1897 |
2.5151 |
2.5588 |
3.1154 |
1.1079 |
1.7654 |
| 3.2599 |
4.8403 |
3.6720 |
2.1504 |
2.5596 |
| C8 |
2.9797 |
4.0693 |
2.9550 |
2.9550 |
2.5562 |
3.2599 |
3.2599 |
| 1.8400 |
1.0878 |
1.3607 |
2.1220 |
| Cl9 |
4.8184 |
5.9093 |
4.7033 |
4.7033 |
4.2630 |
4.8403 |
4.8403 |
1.8400 |
| 2.4528 |
2.8024 |
2.9207 |
| H10 |
2.7260 |
3.8161 |
2.5066 |
2.5066 |
2.9056 |
3.6720 |
3.6720 |
1.0878 |
2.4528 |
| 2.1975 |
3.1367 |
| C11 |
2.6132 |
3.5497 |
2.9030 |
2.9030 |
1.5331 |
2.1504 |
2.1504 |
1.3607 |
2.8024 |
2.1975 |
|
1.0951 |
| H12 |
3.5982 |
4.4270 |
3.9246 |
3.9246 |
2.2508 |
2.5596 |
2.5596 |
2.1220 |
2.9207 |
3.1367 |
1.0951 |
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Maximum atom distance is 5.9093Å
between atoms H2 and Cl9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C11 |
115.685 |
|
C5 |
C11 |
C8 |
123.995 |
|
Cl9 |
C8 |
C11 |
121.504 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
109.573 |
|
C1 |
C5 |
H7 |
109.573 |
|
H2 |
C1 |
H3 |
107.814 |
|
H2 |
C1 |
H4 |
107.814 |
|
H2 |
C1 |
C5 |
110.202 |
|
H3 |
C1 |
H4 |
108.198 |
|
H3 |
C1 |
C5 |
111.336 |
|
H4 |
C1 |
C5 |
111.336 |
|
C5 |
C11 |
H12 |
116.847 |
|
H6 |
C5 |
H7 |
105.642 |
|
H6 |
C5 |
C11 |
107.941 |
|
H7 |
C5 |
C11 |
107.941 |
|
C8 |
C11 |
H12 |
119.158 |
|
Cl9 |
C8 |
H10 |
111.195 |
|
H10 |
C8 |
C11 |
127.302 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.