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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, (E)-)
1Ag C2h
1910171554
InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ INChIKey=IAQRGUVFOMOMEM-ONEGZZNKSA-N
B1B95/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3239 |
0.5834 |
0.0000 |
|
0.6181 |
0.2515 |
0.0000 |
| C2 |
-0.3239 |
-0.5834 |
0.0000 |
|
-0.6181 |
-0.2515 |
0.0000 |
| C3 |
-0.3239 |
1.9281 |
0.0000 |
|
1.8753 |
-0.5530 |
0.0000 |
| C4 |
0.3239 |
-1.9281 |
0.0000 |
|
-1.8753 |
0.5530 |
0.0000 |
| H5 |
1.4205 |
0.5700 |
0.0000 |
|
0.7364 |
1.3418 |
0.0000 |
| H6 |
-1.4205 |
-0.5700 |
0.0000 |
|
-0.7364 |
-1.3418 |
0.0000 |
| H7 |
-1.4196 |
1.8488 |
0.0000 |
|
1.6650 |
-1.6313 |
0.0000 |
| H8 |
1.4196 |
-1.8488 |
0.0000 |
|
-1.6650 |
1.6313 |
0.0000 |
| H9 |
-0.0250 |
2.5168 |
0.8819 |
|
2.4956 |
-0.3269 |
0.8819 |
| H10 |
-0.0250 |
2.5168 |
-0.8819 |
|
2.4956 |
-0.3269 |
-0.8819 |
| H11 |
0.0250 |
-2.5168 |
0.8819 |
|
-2.4956 |
0.3269 |
0.8819 |
| H12 |
0.0250 |
-2.5168 |
-0.8819 |
|
-2.4956 |
0.3269 |
-0.8819 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3346 |
1.4926 |
2.5116 |
1.0967 |
2.0912 |
2.1542 |
2.6676 |
2.1534 |
2.1534 |
3.2370 |
3.2370 |
| C2 |
1.3346 |
| 2.5116 |
1.4926 |
2.0912 |
1.0967 |
2.6676 |
2.1542 |
3.2370 |
3.2370 |
2.1534 |
2.1534 |
| C3 |
1.4926 |
2.5116 |
| 3.9103 |
2.2108 |
2.7282 |
1.0986 |
4.1599 |
1.1016 |
1.1016 |
4.5450 |
4.5450 |
| C4 |
2.5116 |
1.4926 |
3.9103 |
| 2.7282 |
2.2108 |
4.1599 |
1.0986 |
4.5450 |
4.5450 |
1.1016 |
1.1016 |
| H5 |
1.0967 |
2.0912 |
2.2108 |
2.7282 |
| 3.0612 |
3.1147 |
2.4187 |
2.5801 |
2.5801 |
3.5005 |
3.5005 |
| H6 |
2.0912 |
1.0967 |
2.7282 |
2.2108 |
3.0612 |
| 2.4187 |
3.1147 |
3.5005 |
3.5005 |
2.5801 |
2.5801 |
| H7 |
2.1542 |
2.6676 |
1.0986 |
4.1599 |
3.1147 |
2.4187 |
| 4.6618 |
1.7801 |
1.7801 |
4.6821 |
4.6821 |
| H8 |
2.6676 |
2.1542 |
4.1599 |
1.0986 |
2.4187 |
3.1147 |
4.6618 |
| 4.6821 |
4.6821 |
1.7801 |
1.7801 |
| H9 |
2.1534 |
3.2370 |
1.1016 |
4.5450 |
2.5801 |
3.5005 |
1.7801 |
4.6821 |
| 1.7638 |
5.0338 |
5.3339 |
| H10 |
2.1534 |
3.2370 |
1.1016 |
4.5450 |
2.5801 |
3.5005 |
1.7801 |
4.6821 |
1.7638 |
| 5.3339 |
5.0338 |
| H11 |
3.2370 |
2.1534 |
4.5450 |
1.1016 |
3.5005 |
2.5801 |
4.6821 |
1.7801 |
5.0338 |
5.3339 |
| 1.7638 |
| H12 |
3.2370 |
2.1534 |
4.5450 |
1.1016 |
3.5005 |
2.5801 |
4.6821 |
1.7801 |
5.3339 |
5.0338 |
1.7638 |
|
Maximum atom distance is 5.3339Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
125.247 |
|
C2 |
C1 |
C3 |
125.247 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.330 |
|
C1 |
C3 |
H7 |
111.576 |
|
C1 |
C3 |
H9 |
111.325 |
|
C1 |
C3 |
H10 |
111.325 |
|
C2 |
C1 |
H5 |
118.330 |
|
C2 |
C4 |
H8 |
111.576 |
|
C2 |
C4 |
H11 |
111.325 |
|
C2 |
C4 |
H12 |
111.325 |
|
C3 |
C1 |
H5 |
116.423 |
|
C4 |
C2 |
H6 |
116.423 |
|
H7 |
C3 |
H9 |
108.012 |
|
H7 |
C3 |
H10 |
108.012 |
|
H8 |
C4 |
H11 |
108.012 |
|
H8 |
C4 |
H12 |
108.012 |
|
H9 |
C3 |
H10 |
106.365 |
|
H11 |
C4 |
H12 |
106.365 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.