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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 CH3CHCHCH3 (2-Butene, (Z)-)
1A1 C2V
1910171554
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3- INChIKey=IAQRGUVFOMOMEM-ARJAWSKDSA-N
mPW1PW91/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6693 |
0.6626 |
|
0.6626 |
0.0000 |
0.6693 |
| C2 |
0.0000 |
-0.6693 |
0.6626 |
|
0.6626 |
0.0000 |
-0.6693 |
| C3 |
0.0000 |
1.5841 |
-0.5213 |
|
-0.5213 |
0.0000 |
1.5841 |
| C4 |
0.0000 |
-1.5841 |
-0.5213 |
|
-0.5213 |
0.0000 |
-1.5841 |
| H5 |
0.0000 |
1.1672 |
1.6359 |
|
1.6359 |
0.0000 |
1.1672 |
| H6 |
0.0000 |
-1.1672 |
1.6359 |
|
1.6359 |
0.0000 |
-1.1672 |
| H7 |
0.0000 |
1.0461 |
-1.4751 |
|
-1.4751 |
0.0000 |
1.0461 |
| H8 |
0.0000 |
-1.0461 |
-1.4751 |
|
-1.4751 |
0.0000 |
-1.0461 |
| H9 |
-0.8815 |
2.2415 |
-0.5043 |
|
-0.5043 |
-0.8815 |
2.2415 |
| H10 |
0.8815 |
2.2415 |
-0.5043 |
|
-0.5043 |
0.8815 |
2.2415 |
| H11 |
0.8815 |
-2.2415 |
-0.5043 |
|
-0.5043 |
0.8815 |
-2.2415 |
| H12 |
-0.8815 |
-2.2415 |
-0.5043 |
|
-0.5043 |
-0.8815 |
-2.2415 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3386 |
1.4961 |
2.5455 |
1.0933 |
2.0785 |
2.1706 |
2.7408 |
2.1472 |
2.1472 |
3.2575 |
3.2575 |
| C2 |
1.3386 |
| 2.5455 |
1.4961 |
2.0785 |
1.0933 |
2.7408 |
2.1706 |
3.2575 |
3.2575 |
2.1472 |
2.1472 |
| C3 |
1.4961 |
2.5455 |
| 3.1682 |
2.1971 |
3.4962 |
1.0951 |
2.7978 |
1.0998 |
1.0998 |
3.9259 |
3.9259 |
| C4 |
2.5455 |
1.4961 |
3.1682 |
| 3.4962 |
2.1971 |
2.7978 |
1.0951 |
3.9259 |
3.9259 |
1.0998 |
1.0998 |
| H5 |
1.0933 |
2.0785 |
2.1971 |
3.4962 |
| 2.3344 |
3.1134 |
3.8180 |
2.5518 |
2.5518 |
4.1203 |
4.1203 |
| H6 |
2.0785 |
1.0933 |
3.4962 |
2.1971 |
2.3344 |
| 3.8180 |
3.1134 |
4.1203 |
4.1203 |
2.5518 |
2.5518 |
| H7 |
2.1706 |
2.7408 |
1.0951 |
2.7978 |
3.1134 |
3.8180 |
| 2.0921 |
1.7744 |
1.7744 |
3.5394 |
3.5394 |
| H8 |
2.7408 |
2.1706 |
2.7978 |
1.0951 |
3.8180 |
3.1134 |
2.0921 |
| 3.5394 |
3.5394 |
1.7744 |
1.7744 |
| H9 |
2.1472 |
3.2575 |
1.0998 |
3.9259 |
2.5518 |
4.1203 |
1.7744 |
3.5394 |
| 1.7630 |
4.8172 |
4.4830 |
| H10 |
2.1472 |
3.2575 |
1.0998 |
3.9259 |
2.5518 |
4.1203 |
1.7744 |
3.5394 |
1.7630 |
| 4.4830 |
4.8172 |
| H11 |
3.2575 |
2.1472 |
3.9259 |
1.0998 |
4.1203 |
2.5518 |
3.5394 |
1.7744 |
4.8172 |
4.4830 |
| 1.7630 |
| H12 |
3.2575 |
2.1472 |
3.9259 |
1.0998 |
4.1203 |
2.5518 |
3.5394 |
1.7744 |
4.4830 |
4.8172 |
1.7630 |
|
Maximum atom distance is 4.8172Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
127.695 |
|
C2 |
C1 |
C3 |
127.695 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
117.091 |
|
C1 |
C3 |
H7 |
112.877 |
|
C1 |
C3 |
H9 |
110.688 |
|
C1 |
C3 |
H10 |
110.688 |
|
C2 |
C1 |
H5 |
117.091 |
|
C2 |
C4 |
H8 |
112.877 |
|
C2 |
C4 |
H11 |
110.688 |
|
C2 |
C4 |
H12 |
110.688 |
|
C3 |
C1 |
H5 |
115.214 |
|
C4 |
C2 |
H6 |
115.214 |
|
H7 |
C3 |
H9 |
107.888 |
|
H7 |
C3 |
H10 |
107.888 |
|
H8 |
C4 |
H11 |
107.888 |
|
H8 |
C4 |
H12 |
107.888 |
|
H9 |
C3 |
H10 |
106.551 |
|
H11 |
C4 |
H12 |
106.551 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.