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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 CH2CHCH2CH3 (1-Butene)
1A C1
1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N
B3LYP/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7159 |
-0.2803 |
-0.2908 |
|
-1.7177 |
-0.1824 |
0.3518 |
| C2 |
0.5431 |
0.5558 |
0.2851 |
|
-0.5404 |
0.4529 |
-0.4336 |
| C3 |
-0.7251 |
-0.2620 |
0.3792 |
|
0.7255 |
-0.3606 |
-0.2861 |
| C4 |
-1.8464 |
-0.0076 |
-0.2925 |
|
1.8454 |
0.0721 |
0.2898 |
| H5 |
-0.6745 |
-1.1282 |
1.0387 |
|
0.6743 |
-1.3785 |
-0.6722 |
| H6 |
1.4758 |
-0.6195 |
-1.3035 |
|
-1.4818 |
-0.2200 |
1.4201 |
| H7 |
2.6354 |
0.3141 |
-0.3275 |
|
-2.6354 |
0.3997 |
0.2143 |
| H8 |
1.9011 |
-1.1630 |
0.3320 |
|
-1.9036 |
-1.2055 |
0.0051 |
| H9 |
0.8222 |
0.9174 |
1.2848 |
|
-0.8153 |
0.5157 |
-1.4959 |
| H10 |
0.3688 |
1.4341 |
-0.3476 |
|
-0.3654 |
1.4745 |
-0.0762 |
| H11 |
-1.9272 |
0.8461 |
-0.9603 |
|
1.9267 |
1.0803 |
0.6874 |
| H12 |
-2.7266 |
-0.6361 |
-0.2022 |
|
2.7239 |
-0.5580 |
0.3855 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5513 |
2.5314 |
3.5728 |
2.8637 |
1.0947 |
1.0955 |
1.0960 |
2.1716 |
2.1811 |
3.8716 |
4.4576 |
| C2 |
1.5513 |
|
1.5120 |
2.5220 |
2.2106 |
2.1852 |
2.1935 |
2.1911 |
1.0991 |
1.0964 |
2.7816 |
3.5141 |
| C3 |
2.5314 |
1.5120 |
|
1.3316 |
1.0899 |
2.7934 |
3.4820 |
2.7768 |
2.1460 |
2.1452 |
2.1135 |
2.1175 |
| C4 |
3.5728 |
2.5220 |
1.3316 |
| 2.0979 |
3.5261 |
4.4935 |
3.9709 |
3.2349 |
2.6436 |
1.0869 |
1.0853 |
| H5 |
2.8637 |
2.2106 |
1.0899 |
2.0979 |
| 3.2200 |
3.8604 |
2.6710 |
2.5466 |
3.0945 |
3.0762 |
2.4480 |
| H6 |
1.0947 |
2.1852 |
2.7934 |
3.5261 |
3.2200 |
| 1.7801 |
1.7752 |
3.0803 |
2.5212 |
3.7210 |
4.3443 |
| H7 |
1.0955 |
2.1935 |
3.4820 |
4.4935 |
3.8604 |
1.7801 |
| 1.7765 |
2.5003 |
2.5283 |
4.6369 |
5.4469 |
| H8 |
1.0960 |
2.1911 |
2.7768 |
3.9709 |
2.6710 |
1.7752 |
1.7765 |
| 2.5298 |
3.0911 |
4.5124 |
4.6881 |
| H9 |
2.1716 |
1.0991 |
2.1460 |
3.2349 |
2.5466 |
3.0803 |
2.5003 |
2.5298 |
| 1.7712 |
3.5502 |
4.1495 |
| H10 |
2.1811 |
1.0964 |
2.1452 |
2.6436 |
3.0945 |
2.5212 |
2.5283 |
3.0911 |
1.7712 |
| 2.4480 |
3.7267 |
| H11 |
3.8716 |
2.7816 |
2.1135 |
1.0869 |
3.0762 |
3.7210 |
4.6369 |
4.5124 |
3.5502 |
2.4480 |
| 1.8468 |
| H12 |
4.4576 |
3.5141 |
2.1175 |
1.0853 |
2.4480 |
4.3443 |
5.4469 |
4.6881 |
4.1495 |
3.7267 |
1.8468 |
|
Maximum atom distance is 5.4469Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.449 |
|
C2 |
C3 |
C4 |
124.859 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.844 |
|
C1 |
C2 |
H10 |
109.738 |
|
C2 |
C1 |
H6 |
110.155 |
|
C2 |
C1 |
H7 |
110.767 |
|
C2 |
C1 |
H8 |
110.539 |
|
C2 |
C3 |
H5 |
115.381 |
|
C3 |
C2 |
H9 |
109.534 |
|
C3 |
C2 |
H10 |
109.628 |
|
C3 |
C4 |
H11 |
121.504 |
|
C3 |
C4 |
H12 |
122.024 |
|
C4 |
C3 |
H5 |
119.747 |
|
H6 |
C1 |
H7 |
108.737 |
|
H6 |
C1 |
H8 |
108.256 |
|
H7 |
C1 |
H8 |
108.316 |
|
H9 |
C2 |
H10 |
107.563 |
|
H11 |
C4 |
H12 |
116.472 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.