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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
B3LYP/CEP-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4291 |
0.6447 |
0.0000 |
|
0.5728 |
-0.5212 |
0.0000 |
| C2 |
0.4291 |
-0.6447 |
0.0000 |
|
-0.5728 |
0.5212 |
0.0000 |
| C3 |
0.4291 |
1.9335 |
0.0000 |
|
1.9761 |
0.1333 |
0.0000 |
| C4 |
-0.4291 |
-1.9335 |
0.0000 |
|
-1.9761 |
-0.1333 |
0.0000 |
| H5 |
-1.0930 |
0.6412 |
0.8856 |
|
0.4695 |
-1.1770 |
0.8856 |
| H6 |
-1.0930 |
0.6412 |
-0.8856 |
|
0.4695 |
-1.1770 |
-0.8856 |
| H7 |
1.0930 |
-0.6412 |
0.8856 |
|
-0.4695 |
1.1770 |
0.8856 |
| H8 |
1.0930 |
-0.6412 |
-0.8856 |
|
-0.4695 |
1.1770 |
-0.8856 |
| H9 |
-0.2019 |
2.8400 |
0.0000 |
|
2.7773 |
-0.6269 |
0.0000 |
| H10 |
1.0811 |
1.9755 |
0.8918 |
|
2.1157 |
0.7716 |
0.8918 |
| H11 |
1.0811 |
1.9755 |
-0.8918 |
|
2.1157 |
0.7716 |
-0.8918 |
| H12 |
0.2019 |
-2.8400 |
0.0000 |
|
-2.7773 |
0.6269 |
0.0000 |
| H13 |
-1.0811 |
-1.9755 |
0.8918 |
|
-2.1157 |
-0.7716 |
0.8918 |
| H14 |
-1.0811 |
-1.9755 |
-0.8918 |
|
-2.1157 |
-0.7716 |
-0.8918 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5489 |
1.5484 |
2.5782 |
1.1069 |
1.1069 |
2.1805 |
2.1805 |
2.2070 |
2.2016 |
2.2016 |
3.5414 |
2.8436 |
2.8436 |
| C2 |
1.5489 |
| 2.5782 |
1.5484 |
2.1805 |
2.1805 |
1.1069 |
1.1069 |
3.5414 |
2.8436 |
2.8436 |
2.2070 |
2.2016 |
2.2016 |
| C3 |
1.5484 |
2.5782 |
| 3.9611 |
2.1843 |
2.1843 |
2.8025 |
2.8025 |
1.1045 |
1.1056 |
1.1056 |
4.7789 |
4.2845 |
4.2845 |
| C4 |
2.5782 |
1.5484 |
3.9611 |
| 2.8025 |
2.8025 |
2.1843 |
2.1843 |
4.7789 |
4.2845 |
4.2845 |
1.1045 |
1.1056 |
1.1056 |
| H5 |
1.1069 |
2.1805 |
2.1843 |
2.8025 |
| 1.7713 |
2.5344 |
3.0920 |
2.5324 |
2.5509 |
3.1091 |
3.8184 |
2.6168 |
3.1634 |
| H6 |
1.1069 |
2.1805 |
2.1843 |
2.8025 |
1.7713 |
| 3.0920 |
2.5344 |
2.5324 |
3.1091 |
2.5509 |
3.8184 |
3.1634 |
2.6168 |
| H7 |
2.1805 |
1.1069 |
2.8025 |
2.1843 |
2.5344 |
3.0920 |
| 1.7713 |
3.8184 |
2.6168 |
3.1634 |
2.5324 |
2.5509 |
3.1091 |
| H8 |
2.1805 |
1.1069 |
2.8025 |
2.1843 |
3.0920 |
2.5344 |
1.7713 |
| 3.8184 |
3.1634 |
2.6168 |
2.5324 |
3.1091 |
2.5509 |
| H9 |
2.2070 |
3.5414 |
1.1045 |
4.7789 |
2.5324 |
2.5324 |
3.8184 |
3.8184 |
| 1.7857 |
1.7857 |
5.6943 |
4.9757 |
4.9757 |
| H10 |
2.2016 |
2.8436 |
1.1056 |
4.2845 |
2.5509 |
3.1091 |
2.6168 |
3.1634 |
1.7857 |
| 1.7837 |
4.9757 |
4.5040 |
4.8443 |
| H11 |
2.2016 |
2.8436 |
1.1056 |
4.2845 |
3.1091 |
2.5509 |
3.1634 |
2.6168 |
1.7857 |
1.7837 |
| 4.9757 |
4.8443 |
4.5040 |
| H12 |
3.5414 |
2.2070 |
4.7789 |
1.1045 |
3.8184 |
3.8184 |
2.5324 |
2.5324 |
5.6943 |
4.9757 |
4.9757 |
| 1.7857 |
1.7857 |
| H13 |
2.8436 |
2.2016 |
4.2845 |
1.1056 |
2.6168 |
3.1634 |
2.5509 |
3.1091 |
4.9757 |
4.5040 |
4.8443 |
1.7857 |
| 1.7837 |
| H14 |
2.8436 |
2.2016 |
4.2845 |
1.1056 |
3.1634 |
2.6168 |
3.1091 |
2.5509 |
4.9757 |
4.8443 |
4.5040 |
1.7857 |
1.7837 |
|
Maximum atom distance is 5.6943Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.694 |
|
C2 |
C1 |
C3 |
112.694 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.252 |
|
C1 |
C2 |
H8 |
109.252 |
|
C1 |
C3 |
H9 |
111.498 |
|
C1 |
C3 |
H11 |
111.010 |
|
C1 |
C3 |
H12 |
30.935 |
|
C2 |
C1 |
H5 |
109.252 |
|
C2 |
C1 |
H6 |
109.252 |
|
C2 |
C4 |
H10 |
17.296 |
|
C2 |
C4 |
H13 |
111.010 |
|
C2 |
C4 |
H14 |
111.010 |
|
C3 |
C1 |
H5 |
109.577 |
|
C3 |
C1 |
H6 |
109.577 |
|
C4 |
C2 |
H7 |
109.577 |
|
C4 |
C2 |
H8 |
109.577 |
|
H5 |
C1 |
H6 |
106.286 |
|
H7 |
C2 |
H8 |
106.286 |
|
H9 |
C3 |
H11 |
107.803 |
|
H9 |
C3 |
H12 |
142.432 |
|
H10 |
C4 |
H13 |
94.282 |
|
H10 |
C4 |
H14 |
114.236 |
|
H11 |
C3 |
H12 |
93.786 |
|
H13 |
C4 |
H14 |
107.546 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.