|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CHCHCH3 (2-Butene, (E)-)
1Ag C2h
1910171554
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ INChIKey=IAQRGUVFOMOMEM-ONEGZZNKSA-N
BLYP/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6720 |
0.0000 |
|
0.6672 |
-0.0800 |
0.0000 |
| C2 |
0.0000 |
-0.6720 |
0.0000 |
|
-0.6672 |
0.0800 |
0.0000 |
| C3 |
-1.2473 |
1.5420 |
0.0000 |
|
1.3826 |
-1.4220 |
0.0000 |
| C4 |
1.2473 |
-1.5420 |
0.0000 |
|
-1.3826 |
1.4220 |
0.0000 |
| H5 |
0.9581 |
1.2075 |
0.0000 |
|
1.3129 |
0.8076 |
0.0000 |
| H6 |
-0.9581 |
-1.2075 |
0.0000 |
|
-1.3129 |
-0.8076 |
0.0000 |
| H7 |
-2.1604 |
0.9244 |
0.0000 |
|
0.6608 |
-2.2550 |
0.0000 |
| H8 |
2.1604 |
-0.9244 |
0.0000 |
|
-0.6608 |
2.2550 |
0.0000 |
| H9 |
-1.2721 |
2.1987 |
0.8895 |
|
2.0317 |
-1.5247 |
0.8895 |
| H10 |
-1.2721 |
2.1987 |
-0.8895 |
|
2.0317 |
-1.5247 |
-0.8895 |
| H11 |
1.2721 |
-2.1987 |
0.8895 |
|
-2.0317 |
1.5247 |
0.8895 |
| H12 |
1.2721 |
-2.1987 |
-0.8895 |
|
-2.0317 |
1.5247 |
-0.8895 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3440 |
1.5208 |
2.5412 |
1.0976 |
2.1096 |
2.1751 |
2.6862 |
2.1772 |
2.1772 |
3.2635 |
3.2635 |
| C2 |
1.3440 |
| 2.5412 |
1.5208 |
2.1096 |
1.0976 |
2.6862 |
2.1751 |
3.2635 |
3.2635 |
2.1772 |
2.1772 |
| C3 |
1.5208 |
2.5412 |
| 3.9667 |
2.2307 |
2.7647 |
1.1023 |
4.2066 |
1.1059 |
1.1059 |
4.5969 |
4.5969 |
| C4 |
2.5412 |
1.5208 |
3.9667 |
| 2.7647 |
2.2307 |
4.2066 |
1.1023 |
4.5969 |
4.5969 |
1.1059 |
1.1059 |
| H5 |
1.0976 |
2.1096 |
2.2307 |
2.7647 |
| 3.0829 |
3.1313 |
2.4475 |
2.5976 |
2.5976 |
3.5344 |
3.5344 |
| H6 |
2.1096 |
1.0976 |
2.7647 |
2.2307 |
3.0829 |
| 2.4475 |
3.1313 |
3.5344 |
3.5344 |
2.5976 |
2.5976 |
| H7 |
2.1751 |
2.6862 |
1.1023 |
4.2066 |
3.1313 |
2.4475 |
| 4.6997 |
1.7900 |
1.7900 |
4.7251 |
4.7251 |
| H8 |
2.6862 |
2.1751 |
4.2066 |
1.1023 |
2.4475 |
3.1313 |
4.6997 |
| 4.7251 |
4.7251 |
1.7900 |
1.7900 |
| H9 |
2.1772 |
3.2635 |
1.1059 |
4.5969 |
2.5976 |
3.5344 |
1.7900 |
4.7251 |
| 1.7790 |
5.0803 |
5.3828 |
| H10 |
2.1772 |
3.2635 |
1.1059 |
4.5969 |
2.5976 |
3.5344 |
1.7900 |
4.7251 |
1.7790 |
| 5.3828 |
5.0803 |
| H11 |
3.2635 |
2.1772 |
4.5969 |
1.1059 |
3.5344 |
2.5976 |
4.7251 |
1.7900 |
5.0803 |
5.3828 |
| 1.7790 |
| H12 |
3.2635 |
2.1772 |
4.5969 |
1.1059 |
3.5344 |
2.5976 |
4.7251 |
1.7900 |
5.3828 |
5.0803 |
1.7790 |
|
Maximum atom distance is 5.3828Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
124.895 |
|
C2 |
C1 |
C3 |
124.895 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.202 |
|
C1 |
C3 |
H7 |
111.030 |
|
C1 |
C3 |
H9 |
110.980 |
|
C1 |
C3 |
H10 |
110.980 |
|
C2 |
C1 |
H5 |
119.202 |
|
C2 |
C4 |
H8 |
111.030 |
|
C2 |
C4 |
H11 |
110.980 |
|
C2 |
C4 |
H12 |
110.980 |
|
C3 |
C1 |
H5 |
115.903 |
|
C4 |
C2 |
H6 |
115.903 |
|
H7 |
C3 |
H9 |
108.311 |
|
H7 |
C3 |
H10 |
108.311 |
|
H8 |
C4 |
H11 |
108.311 |
|
H8 |
C4 |
H12 |
108.311 |
|
H9 |
C3 |
H10 |
107.086 |
|
H11 |
C4 |
H12 |
107.086 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.