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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 CH2ClCHCHCH3 (2-Butene, 1-chloro-)
1A C1
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 INChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N
M06-2X/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7462 |
0.8696 |
0.0847 |
|
0.7667 |
0.8558 |
-0.0048 |
| C2 |
0.5362 |
0.2198 |
0.4527 |
|
-0.5279 |
0.2760 |
0.4312 |
| C3 |
1.6098 |
0.2196 |
-0.3434 |
|
-1.6065 |
0.2228 |
-0.3562 |
| C4 |
2.9273 |
-0.4062 |
0.0026 |
|
-2.9358 |
-0.3345 |
0.0557 |
| Cl5 |
-2.1223 |
-0.4154 |
-0.0891 |
|
2.1115 |
-0.4724 |
-0.0571 |
| H6 |
-1.1234 |
1.5461 |
0.8493 |
|
1.1646 |
1.5952 |
0.6877 |
| H7 |
-0.7005 |
1.3724 |
-0.8798 |
|
0.7261 |
1.2620 |
-1.0140 |
| H8 |
0.5729 |
-0.2678 |
1.4243 |
|
-0.5694 |
-0.1126 |
1.4463 |
| H9 |
1.5424 |
0.7031 |
-1.3182 |
|
-1.5345 |
0.6062 |
-1.3743 |
| H10 |
2.8957 |
-0.8747 |
0.9894 |
|
-2.9084 |
-0.7041 |
1.0837 |
| H11 |
3.1991 |
-1.1722 |
-0.7315 |
|
-3.2302 |
-1.1624 |
-0.5982 |
| H12 |
3.7306 |
0.3384 |
0.0020 |
|
-3.7217 |
0.4253 |
-0.0149 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4840 |
2.4812 |
3.8896 |
1.8908 |
1.0884 |
1.0886 |
2.1974 |
2.6895 |
4.1382 |
4.5167 |
4.5090 |
| C2 |
1.4840 |
|
1.3365 |
2.5123 |
2.7865 |
2.1612 |
2.1525 |
1.0877 |
2.0934 |
2.6558 |
3.2297 |
3.2282 |
| C3 |
2.4812 |
1.3365 |
|
1.4991 |
3.7942 |
3.2638 |
2.6370 |
2.1064 |
1.0903 |
2.1511 |
2.1479 |
2.1521 |
| C4 |
3.8896 |
2.5123 |
1.4991 |
| 5.0504 |
4.5757 |
4.1355 |
2.7537 |
2.2121 |
1.0928 |
1.0953 |
1.0953 |
| Cl5 |
1.8908 |
2.7865 |
3.7942 |
5.0504 |
| 2.3929 |
2.4172 |
3.0946 |
4.0239 |
5.1531 |
5.4132 |
5.9019 |
| H6 |
1.0884 |
2.1612 |
3.2638 |
4.5757 |
2.3929 |
| 1.7886 |
2.5492 |
3.5377 |
4.6940 |
5.3453 |
5.0733 |
| H7 |
1.0886 |
2.1525 |
2.6370 |
4.1355 |
2.4172 |
1.7886 |
| 3.1017 |
2.3812 |
4.6341 |
4.6587 |
4.6347 |
| H8 |
2.1974 |
1.0877 |
2.1064 |
2.7537 |
3.0946 |
2.5492 |
3.1017 |
| 3.0665 |
2.4398 |
3.5160 |
3.5158 |
| H9 |
2.6895 |
2.0934 |
1.0903 |
2.2121 |
4.0239 |
3.5377 |
2.3812 |
3.0665 |
| 3.1058 |
2.5702 |
2.5815 |
| H10 |
4.1382 |
2.6558 |
2.1511 |
1.0928 |
5.1531 |
4.6940 |
4.6341 |
2.4398 |
3.1058 |
| 1.7726 |
1.7731 |
| H11 |
4.5167 |
3.2297 |
2.1479 |
1.0953 |
5.4132 |
5.3453 |
4.6587 |
3.5160 |
2.5702 |
1.7726 |
| 1.7614 |
| H12 |
4.5090 |
3.2282 |
2.1521 |
1.0953 |
5.9019 |
5.0733 |
4.6347 |
3.5158 |
2.5815 |
1.7731 |
1.7614 |
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Maximum atom distance is 5.9019Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.127 |
|
C2 |
C1 |
Cl5 |
110.738 |
|
C2 |
C3 |
C4 |
124.651 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.553 |
|
C2 |
C1 |
H6 |
113.419 |
|
C2 |
C1 |
H7 |
112.681 |
|
C2 |
C3 |
H9 |
118.872 |
|
C3 |
C2 |
H8 |
120.320 |
|
C3 |
C4 |
H10 |
111.221 |
|
C3 |
C4 |
H11 |
110.813 |
|
C3 |
C4 |
H12 |
111.144 |
|
C4 |
C3 |
H9 |
116.477 |
|
Cl5 |
C1 |
H6 |
103.580 |
|
Cl5 |
C1 |
H7 |
105.248 |
|
H6 |
C1 |
H7 |
110.485 |
|
H10 |
C4 |
H11 |
108.213 |
|
H10 |
C4 |
H12 |
108.254 |
|
H11 |
C4 |
H12 |
107.039 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.