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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
MP2=FULL/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6920 |
-0.2694 |
-0.2949 |
|
1.6928 |
-0.3564 |
-0.1728 |
| C2 |
0.5413 |
0.5399 |
0.2933 |
|
0.5409 |
0.6089 |
0.0850 |
| C3 |
-0.7108 |
-0.2656 |
0.3769 |
|
-0.7127 |
-0.1146 |
0.4435 |
| C4 |
-1.8306 |
0.0006 |
-0.2936 |
|
-1.8294 |
-0.1037 |
-0.2827 |
| H5 |
-0.6784 |
-1.1427 |
1.0158 |
|
-0.6842 |
-0.7082 |
1.3521 |
| H6 |
1.4566 |
-0.5883 |
-1.3079 |
|
1.4611 |
-1.0139 |
-1.0078 |
| H7 |
2.6098 |
0.3136 |
-0.3251 |
|
2.6116 |
0.1781 |
-0.4038 |
| H8 |
1.8818 |
-1.1616 |
0.2992 |
|
1.8788 |
-0.9798 |
0.7000 |
| H9 |
0.8197 |
0.8836 |
1.2913 |
|
0.8156 |
1.2843 |
0.8974 |
| H10 |
0.3614 |
1.4295 |
-0.3106 |
|
0.3648 |
1.2264 |
-0.7959 |
| H11 |
-1.8995 |
0.8628 |
-0.9428 |
|
-1.8944 |
0.4721 |
-1.1958 |
| H12 |
-2.7027 |
-0.6301 |
-0.2097 |
|
-2.7027 |
-0.6638 |
0.0157 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5248 |
2.4950 |
3.5330 |
2.8459 |
1.0878 |
1.0878 |
1.0886 |
2.1463 |
2.1580 |
3.8211 |
4.4103 |
| C2 |
1.5248 |
|
1.4912 |
2.5023 |
2.2002 |
2.1620 |
2.1708 |
2.1661 |
1.0916 |
1.0901 |
2.7549 |
3.4850 |
| C3 |
2.4950 |
1.4912 |
|
1.3321 |
1.0857 |
2.7641 |
3.4431 |
2.7442 |
2.1211 |
2.1203 |
2.1042 |
2.1082 |
| C4 |
3.5330 |
2.5023 |
1.3321 |
| 2.0856 |
3.4902 |
4.4516 |
3.9350 |
3.2118 |
2.6167 |
1.0814 |
1.0795 |
| H5 |
2.8459 |
2.2002 |
1.0857 |
2.0856 |
| 3.2039 |
3.8381 |
2.6586 |
2.5350 |
3.0752 |
3.0577 |
2.4212 |
| H6 |
1.0878 |
2.1620 |
2.7641 |
3.4902 |
3.2039 |
| 1.7634 |
1.7585 |
3.0542 |
2.5031 |
3.6746 |
4.3020 |
| H7 |
1.0878 |
2.1708 |
3.4431 |
4.4516 |
3.8381 |
1.7634 |
| 1.7596 |
2.4783 |
2.5101 |
4.5844 |
5.3969 |
| H8 |
1.0886 |
2.1661 |
2.7442 |
3.9350 |
2.6586 |
1.7585 |
1.7596 |
| 2.5091 |
3.0655 |
4.4653 |
4.6431 |
| H9 |
2.1463 |
1.0916 |
2.1211 |
3.2118 |
2.5350 |
3.0542 |
2.4783 |
2.5091 |
| 1.7533 |
3.5192 |
4.1172 |
| H10 |
2.1580 |
1.0901 |
2.1203 |
2.6167 |
3.0752 |
2.5031 |
2.5101 |
3.0655 |
1.7533 |
| 2.4150 |
3.6933 |
| H11 |
3.8211 |
2.7549 |
2.1042 |
1.0814 |
3.0577 |
3.6746 |
4.5844 |
4.4653 |
3.5192 |
2.4150 |
| 1.8470 |
| H12 |
4.4103 |
3.4850 |
2.1082 |
1.0795 |
2.4212 |
4.3020 |
5.3969 |
4.6431 |
4.1172 |
3.6933 |
1.8470 |
|
Maximum atom distance is 5.3969Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.630 |
|
C2 |
C3 |
C4 |
124.730 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.111 |
|
C1 |
C2 |
H10 |
110.121 |
|
C2 |
C1 |
H6 |
110.579 |
|
C2 |
C1 |
H7 |
111.280 |
|
C2 |
C1 |
H8 |
110.858 |
|
C2 |
C3 |
H5 |
116.381 |
|
C3 |
C2 |
H9 |
109.443 |
|
C3 |
C2 |
H10 |
109.468 |
|
C3 |
C4 |
H11 |
120.997 |
|
C3 |
C4 |
H12 |
121.546 |
|
C4 |
C3 |
H5 |
118.869 |
|
H6 |
C1 |
H7 |
108.297 |
|
H6 |
C1 |
H8 |
107.801 |
|
H7 |
C1 |
H8 |
107.898 |
|
H9 |
C2 |
H10 |
106.952 |
|
H11 |
C4 |
H12 |
117.457 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.