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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 CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)
1A' CS
1910171554
InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 INChIKey=YACLQRRMGMJLJV-UHFFFAOYSA-N
B3LYP/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3381 |
1.8853 |
0.0000 |
|
0.7311 |
-1.7704 |
0.0000 |
C2 |
0.0000 |
0.5929 |
0.0000 |
|
0.1260 |
-0.5794 |
0.0000 |
C3 |
1.3786 |
0.1015 |
0.0000 |
|
-1.3255 |
-0.3922 |
0.0000 |
C4 |
1.7656 |
-1.1767 |
0.0000 |
|
-1.9754 |
0.7745 |
0.0000 |
Cl5 |
-1.2877 |
-0.6318 |
0.0000 |
|
1.1240 |
0.8911 |
0.0000 |
H6 |
0.4351 |
2.6465 |
0.0000 |
|
0.1374 |
-2.6785 |
0.0000 |
H7 |
-1.3688 |
2.2135 |
0.0000 |
|
1.8080 |
-1.8720 |
0.0000 |
H8 |
2.1223 |
0.8952 |
0.0000 |
|
-1.8835 |
-1.3259 |
0.0000 |
H9 |
2.8164 |
-1.4423 |
0.0000 |
|
-3.0586 |
0.8107 |
0.0000 |
H10 |
1.0491 |
-1.9897 |
0.0000 |
|
-1.4480 |
1.7212 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.3359 |
2.4757 |
3.7150 |
2.6903 |
1.0849 |
1.0817 |
2.6521 |
4.5851 |
4.1158 |
C2 |
1.3359 |
|
1.4636 |
2.4998 |
1.7771 |
2.0991 |
2.1213 |
2.1437 |
3.4748 |
2.7875 |
C3 |
2.4757 |
1.4636 |
|
1.3354 |
2.7653 |
2.7143 |
3.4654 |
1.0877 |
2.1096 |
2.1169 |
C4 |
3.7150 |
2.4998 |
1.3354 |
| 3.1016 |
4.0480 |
4.6171 |
2.1024 |
1.0838 |
1.0837 |
Cl5 |
2.6903 |
1.7771 |
2.7653 |
3.1016 |
| 3.7034 |
2.8465 |
3.7363 |
4.1834 |
2.7026 |
H6 |
1.0849 |
2.0991 |
2.7143 |
4.0480 |
3.7034 |
| 1.8551 |
2.4318 |
4.7317 |
4.6766 |
H7 |
1.0817 |
2.1213 |
3.4654 |
4.6171 |
2.8465 |
1.8551 |
| 3.7317 |
5.5570 |
4.8490 |
H8 |
2.6521 |
2.1437 |
1.0877 |
2.1024 |
3.7363 |
2.4318 |
3.7317 |
| 2.4384 |
3.0781 |
H9 |
4.5851 |
3.4748 |
2.1096 |
1.0838 |
4.1834 |
4.7317 |
5.5570 |
2.4384 |
| 1.8502 |
H10 |
4.1158 |
2.7875 |
2.1169 |
1.0837 |
2.7026 |
4.6766 |
4.8490 |
3.0781 |
1.8502 |
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Maximum atom distance is 5.5570Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.279 |
|
C1 |
C2 |
Cl5 |
118.905 |
C2 |
C3 |
C4 |
126.468 |
|
C3 |
C2 |
Cl5 |
116.815 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H6 |
119.894 |
|
C2 |
C1 |
H7 |
122.322 |
C2 |
C3 |
H8 |
113.514 |
|
C3 |
C4 |
H9 |
121.034 |
C3 |
C4 |
H10 |
121.761 |
|
C4 |
C3 |
H8 |
120.018 |
H6 |
C1 |
H7 |
117.784 |
|
H9 |
C4 |
H10 |
117.205 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.