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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 CH3CH2CH2CH3 (Butane)
1Ag Anti
1910171554
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 INChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N
MP2/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4211 |
0.6359 |
0.0000 |
|
0.6924 |
-0.3198 |
0.0000 |
| C2 |
0.4211 |
-0.6359 |
0.0000 |
|
-0.6924 |
0.3198 |
0.0000 |
| C3 |
0.4211 |
1.9066 |
0.0000 |
|
1.8207 |
0.7055 |
0.0000 |
| C4 |
-0.4211 |
-1.9066 |
0.0000 |
|
-1.8207 |
-0.7055 |
0.0000 |
| H5 |
-1.0767 |
0.6300 |
0.8749 |
|
0.7860 |
-0.9687 |
0.8749 |
| H6 |
-1.0767 |
0.6300 |
-0.8749 |
|
0.7860 |
-0.9687 |
-0.8749 |
| H7 |
1.0767 |
-0.6300 |
0.8749 |
|
-0.7860 |
0.9687 |
0.8749 |
| H8 |
1.0767 |
-0.6300 |
-0.8749 |
|
-0.7860 |
0.9687 |
-0.8749 |
| H9 |
-0.2029 |
2.7998 |
0.0000 |
|
2.7981 |
0.2242 |
0.0000 |
| H10 |
1.0627 |
1.9459 |
0.8806 |
|
1.7622 |
1.3456 |
0.8806 |
| H11 |
1.0627 |
1.9459 |
-0.8806 |
|
1.7622 |
1.3456 |
-0.8806 |
| H12 |
0.2029 |
-2.7998 |
0.0000 |
|
-2.7981 |
-0.2242 |
0.0000 |
| H13 |
-1.0627 |
-1.9459 |
0.8806 |
|
-1.7622 |
-1.3456 |
0.8806 |
| H14 |
-1.0627 |
-1.9459 |
-0.8806 |
|
-1.7622 |
-1.3456 |
-0.8806 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5254 |
1.5246 |
2.5425 |
1.0933 |
1.0933 |
2.1474 |
2.1474 |
2.1749 |
2.1664 |
2.1664 |
3.4919 |
2.8022 |
2.8022 |
| C2 |
1.5254 |
| 2.5425 |
1.5246 |
2.1474 |
2.1474 |
1.0933 |
1.0933 |
3.4919 |
2.8022 |
2.8022 |
2.1749 |
2.1664 |
2.1664 |
| C3 |
1.5246 |
2.5425 |
| 3.9052 |
2.1538 |
2.1538 |
2.7622 |
2.7622 |
1.0895 |
1.0902 |
1.0902 |
4.7115 |
4.2213 |
4.2213 |
| C4 |
2.5425 |
1.5246 |
3.9052 |
| 2.7622 |
2.7622 |
2.1538 |
2.1538 |
4.7115 |
4.2213 |
4.2213 |
1.0895 |
1.0902 |
1.0902 |
| H5 |
1.0933 |
2.1474 |
2.1538 |
2.7622 |
| 1.7498 |
2.4949 |
3.0474 |
2.4974 |
2.5117 |
3.0644 |
3.7638 |
2.5759 |
3.1172 |
| H6 |
1.0933 |
2.1474 |
2.1538 |
2.7622 |
1.7498 |
| 3.0474 |
2.4949 |
2.4974 |
3.0644 |
2.5117 |
3.7638 |
3.1172 |
2.5759 |
| H7 |
2.1474 |
1.0933 |
2.7622 |
2.1538 |
2.4949 |
3.0474 |
| 1.7498 |
3.7638 |
2.5759 |
3.1172 |
2.4974 |
2.5117 |
3.0644 |
| H8 |
2.1474 |
1.0933 |
2.7622 |
2.1538 |
3.0474 |
2.4949 |
1.7498 |
| 3.7638 |
3.1172 |
2.5759 |
2.4974 |
3.0644 |
2.5117 |
| H9 |
2.1749 |
3.4919 |
1.0895 |
4.7115 |
2.4974 |
2.4974 |
3.7638 |
3.7638 |
| 1.7624 |
1.7624 |
5.6142 |
4.9027 |
4.9027 |
| H10 |
2.1664 |
2.8022 |
1.0902 |
4.2213 |
2.5117 |
3.0644 |
2.5759 |
3.1172 |
1.7624 |
| 1.7611 |
4.9027 |
4.4343 |
4.7713 |
| H11 |
2.1664 |
2.8022 |
1.0902 |
4.2213 |
3.0644 |
2.5117 |
3.1172 |
2.5759 |
1.7624 |
1.7611 |
| 4.9027 |
4.7713 |
4.4343 |
| H12 |
3.4919 |
2.1749 |
4.7115 |
1.0895 |
3.7638 |
3.7638 |
2.4974 |
2.4974 |
5.6142 |
4.9027 |
4.9027 |
| 1.7624 |
1.7624 |
| H13 |
2.8022 |
2.1664 |
4.2213 |
1.0902 |
2.5759 |
3.1172 |
2.5117 |
3.0644 |
4.9027 |
4.4343 |
4.7713 |
1.7624 |
| 1.7611 |
| H14 |
2.8022 |
2.1664 |
4.2213 |
1.0902 |
3.1172 |
2.5759 |
3.0644 |
2.5117 |
4.9027 |
4.7713 |
4.4343 |
1.7624 |
1.7611 |
|
Maximum atom distance is 5.6142Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.947 |
|
C2 |
C1 |
C3 |
112.947 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.062 |
|
C1 |
C2 |
H8 |
109.062 |
|
C1 |
C3 |
H9 |
111.522 |
|
C1 |
C3 |
H11 |
110.802 |
|
C1 |
C3 |
H12 |
30.881 |
|
C2 |
C1 |
H5 |
109.062 |
|
C2 |
C1 |
H6 |
109.062 |
|
C2 |
C4 |
H10 |
17.269 |
|
C2 |
C4 |
H13 |
110.802 |
|
C2 |
C4 |
H14 |
110.802 |
|
C3 |
C1 |
H5 |
109.621 |
|
C3 |
C1 |
H6 |
109.621 |
|
C4 |
C2 |
H7 |
109.621 |
|
C4 |
C2 |
H8 |
109.621 |
|
H5 |
C1 |
H6 |
106.308 |
|
H7 |
C2 |
H8 |
106.308 |
|
H9 |
C3 |
H11 |
107.909 |
|
H9 |
C3 |
H12 |
142.404 |
|
H10 |
C4 |
H13 |
94.085 |
|
H10 |
C4 |
H14 |
114.093 |
|
H11 |
C3 |
H12 |
93.626 |
|
H13 |
C4 |
H14 |
107.747 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.