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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 CH2ClCHCHCH3 (2-Butene, 1-chloro-)
1A C1
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 INChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N
PBEPBE/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7375 |
0.9244 |
0.0290 |
|
0.7587 |
0.9052 |
-0.0653 |
| C2 |
0.5405 |
0.3036 |
0.4520 |
|
-0.5306 |
0.3593 |
0.4219 |
| C3 |
1.6021 |
0.1786 |
-0.3685 |
|
-1.5997 |
0.1789 |
-0.3782 |
| C4 |
2.9244 |
-0.4259 |
0.0296 |
|
-2.9332 |
-0.3521 |
0.0827 |
| Cl5 |
-2.1200 |
-0.4465 |
-0.0632 |
|
2.1087 |
-0.5003 |
-0.0269 |
| H6 |
-1.1586 |
1.6319 |
0.7555 |
|
1.2005 |
1.6708 |
0.5861 |
| H7 |
-0.7083 |
1.3484 |
-0.9836 |
|
0.7331 |
1.2277 |
-1.1147 |
| H8 |
0.5922 |
-0.0603 |
1.4848 |
|
-0.5843 |
0.1004 |
1.4857 |
| H9 |
1.5200 |
0.5367 |
-1.4045 |
|
-1.5158 |
0.4310 |
-1.4448 |
| H10 |
2.9096 |
-0.7624 |
1.0797 |
|
-2.9197 |
-0.5835 |
1.1609 |
| H11 |
3.1628 |
-1.2937 |
-0.6147 |
|
-3.1954 |
-1.2734 |
-0.4718 |
| H12 |
3.7454 |
0.3058 |
-0.0952 |
|
-3.7379 |
0.3828 |
-0.1107 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4825 |
2.4875 |
3.9029 |
1.9492 |
1.0980 |
1.0981 |
2.2039 |
2.7021 |
4.1534 |
4.5328 |
4.5271 |
| C2 |
1.4825 |
|
1.3475 |
2.5286 |
2.8118 |
2.1780 |
2.1707 |
1.0962 |
2.1120 |
2.6726 |
3.2505 |
3.2514 |
| C3 |
2.4875 |
1.3475 |
|
1.5074 |
3.7865 |
3.3162 |
2.6616 |
2.1240 |
1.0992 |
2.1662 |
2.1597 |
2.1645 |
| C4 |
3.9029 |
2.5286 |
1.5074 |
| 5.0453 |
4.6295 |
4.1678 |
2.7732 |
2.2260 |
1.1029 |
1.1069 |
1.1068 |
| Cl5 |
1.9492 |
2.8118 |
3.7865 |
5.0453 |
| 2.4319 |
2.4620 |
3.1466 |
4.0019 |
5.1674 |
5.3786 |
5.9136 |
| H6 |
1.0980 |
2.1780 |
3.3162 |
4.6295 |
2.4319 |
| 1.8187 |
2.5418 |
3.6111 |
4.7316 |
5.3955 |
5.1510 |
| H7 |
1.0981 |
2.1707 |
2.6616 |
4.1678 |
2.4620 |
1.8187 |
| 3.1254 |
2.4086 |
4.6692 |
4.7013 |
4.6596 |
| H8 |
2.2039 |
1.0962 |
2.1240 |
2.7732 |
3.1466 |
2.5418 |
3.1254 |
| 3.0928 |
2.4551 |
3.5408 |
3.5459 |
| H9 |
2.7021 |
2.1120 |
1.0992 |
2.2260 |
4.0019 |
3.6111 |
2.4086 |
3.0928 |
| 3.1289 |
2.5832 |
2.5923 |
| H10 |
4.1534 |
2.6726 |
2.1662 |
1.1029 |
5.1674 |
4.7316 |
4.6692 |
2.4551 |
3.1289 |
| 1.7938 |
1.7945 |
| H11 |
4.5328 |
3.2505 |
2.1597 |
1.1069 |
5.3786 |
5.3955 |
4.7013 |
3.5408 |
2.5832 |
1.7938 |
| 1.7799 |
| H12 |
4.5271 |
3.2514 |
2.1645 |
1.1068 |
5.9136 |
5.1510 |
4.6596 |
3.5459 |
2.5923 |
1.7945 |
1.7799 |
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Maximum atom distance is 5.9136Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
122.971 |
|
C2 |
C1 |
Cl5 |
109.290 |
|
C2 |
C3 |
C4 |
124.574 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.650 |
|
C2 |
C1 |
H6 |
114.308 |
|
C2 |
C1 |
H7 |
113.696 |
|
C2 |
C3 |
H9 |
119.005 |
|
C3 |
C2 |
H8 |
120.379 |
|
C3 |
C4 |
H10 |
111.223 |
|
C3 |
C4 |
H11 |
110.464 |
|
C3 |
C4 |
H12 |
110.846 |
|
C4 |
C3 |
H9 |
116.421 |
|
Cl5 |
C1 |
H6 |
102.265 |
|
Cl5 |
C1 |
H7 |
104.287 |
|
H6 |
C1 |
H7 |
111.814 |
|
H10 |
C4 |
H11 |
108.538 |
|
H10 |
C4 |
H12 |
108.604 |
|
H11 |
C4 |
H12 |
107.034 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.