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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 CH2CHCH2CH3 (1-Butene)
1A C1
1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N
TPSSh/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7278 |
-0.2492 |
-0.2936 |
|
-1.7295 |
-0.1568 |
0.3431 |
| C2 |
0.5403 |
0.5251 |
0.3050 |
|
-0.5376 |
0.4242 |
-0.4378 |
| C3 |
-0.7218 |
-0.2939 |
0.3417 |
|
0.7220 |
-0.3769 |
-0.2466 |
| C4 |
-1.8606 |
0.0151 |
-0.2786 |
|
1.8597 |
0.0859 |
0.2716 |
| H5 |
-0.6644 |
-1.2165 |
0.9210 |
|
0.6636 |
-1.4217 |
-0.5550 |
| H6 |
1.5214 |
-0.5376 |
-1.3291 |
|
-1.5275 |
-0.1548 |
1.4189 |
| H7 |
2.6380 |
0.3592 |
-0.2821 |
|
-2.6378 |
0.4278 |
0.1639 |
| H8 |
1.9285 |
-1.1642 |
0.2746 |
|
-1.9313 |
-1.1909 |
0.0428 |
| H9 |
0.7994 |
0.8342 |
1.3270 |
|
-0.7924 |
0.4460 |
-1.5064 |
| H10 |
0.3635 |
1.4422 |
-0.2685 |
|
-0.3598 |
1.4618 |
-0.1330 |
| H11 |
-1.9623 |
0.9223 |
-0.8697 |
|
1.9624 |
1.1189 |
0.5957 |
| H12 |
-2.7379 |
-0.6222 |
-0.2203 |
|
2.7352 |
-0.5454 |
0.3913 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5388 |
2.5310 |
3.5981 |
2.8519 |
1.0946 |
1.0949 |
1.0956 |
2.1592 |
2.1732 |
3.9142 |
4.4818 |
| C2 |
1.5388 |
|
1.5050 |
2.5229 |
2.2054 |
2.1823 |
2.1846 |
2.1868 |
1.0988 |
1.0960 |
2.7930 |
3.5126 |
| C3 |
2.5310 |
1.5050 |
|
1.3331 |
1.0909 |
2.8077 |
3.4791 |
2.7904 |
2.1349 |
2.1364 |
2.1179 |
2.1185 |
| C4 |
3.5981 |
2.5229 |
1.3331 |
| 2.0945 |
3.5843 |
4.5118 |
4.0068 |
3.2132 |
2.6426 |
1.0875 |
1.0859 |
| H5 |
2.8519 |
2.2054 |
1.0909 |
2.0945 |
| 3.2097 |
3.8518 |
2.6728 |
2.5521 |
3.0887 |
3.0767 |
2.4403 |
| H6 |
1.0946 |
2.1823 |
2.8077 |
3.5843 |
3.2097 |
| 1.7741 |
1.7693 |
3.0755 |
2.5269 |
3.8051 |
4.4021 |
| H7 |
1.0949 |
2.1846 |
3.4791 |
4.5118 |
3.8518 |
1.7741 |
| 1.7703 |
2.4890 |
2.5192 |
4.6718 |
5.4651 |
| H8 |
1.0956 |
2.1868 |
2.7904 |
4.0068 |
2.6728 |
1.7693 |
1.7703 |
| 2.5252 |
3.0883 |
4.5609 |
4.7238 |
| H9 |
2.1592 |
1.0988 |
2.1349 |
3.2132 |
2.5521 |
3.0755 |
2.4890 |
2.5252 |
| 1.7622 |
3.5299 |
4.1265 |
| H10 |
2.1732 |
1.0960 |
2.1364 |
2.6426 |
3.0887 |
2.5269 |
2.5192 |
3.0883 |
1.7622 |
| 2.4578 |
3.7259 |
| H11 |
3.9142 |
2.7930 |
2.1179 |
1.0875 |
3.0767 |
3.8051 |
4.6718 |
4.5609 |
3.5299 |
2.4578 |
| 1.8463 |
| H12 |
4.4818 |
3.5126 |
2.1185 |
1.0859 |
2.4403 |
4.4021 |
5.4651 |
4.7238 |
4.1265 |
3.7259 |
1.8463 |
|
Maximum atom distance is 5.4651Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.508 |
|
C2 |
C3 |
C4 |
125.374 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.749 |
|
C1 |
C2 |
H10 |
109.999 |
|
C2 |
C1 |
H6 |
110.800 |
|
C2 |
C1 |
H7 |
110.967 |
|
C2 |
C1 |
H8 |
111.094 |
|
C2 |
C3 |
H5 |
115.406 |
|
C3 |
C2 |
H9 |
109.161 |
|
C3 |
C2 |
H10 |
109.440 |
|
C3 |
C4 |
H11 |
121.747 |
|
C3 |
C4 |
H12 |
121.943 |
|
C4 |
C3 |
H5 |
119.215 |
|
H6 |
C1 |
H7 |
108.245 |
|
H6 |
C1 |
H8 |
107.766 |
|
H7 |
C1 |
H8 |
107.835 |
|
H9 |
C2 |
H10 |
106.816 |
|
H11 |
C4 |
H12 |
116.310 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.