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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
B2PLYP=FULL/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4214 |
0.6385 |
0.0000 |
|
0.5686 |
-0.5118 |
0.0000 |
| C2 |
0.4214 |
-0.6385 |
0.0000 |
|
-0.5686 |
0.5118 |
0.0000 |
| C3 |
0.4214 |
1.9143 |
0.0000 |
|
1.9557 |
0.1316 |
0.0000 |
| C4 |
-0.4214 |
-1.9143 |
0.0000 |
|
-1.9557 |
-0.1316 |
0.0000 |
| H5 |
-1.0789 |
0.6338 |
0.8766 |
|
0.4660 |
-1.1612 |
0.8766 |
| H6 |
-1.0789 |
0.6338 |
-0.8766 |
|
0.4660 |
-1.1612 |
-0.8766 |
| H7 |
1.0789 |
-0.6338 |
0.8766 |
|
-0.4660 |
1.1612 |
0.8766 |
| H8 |
1.0789 |
-0.6338 |
-0.8766 |
|
-0.4660 |
1.1612 |
-0.8766 |
| H9 |
-0.2062 |
2.8083 |
0.0000 |
|
2.7463 |
-0.6221 |
0.0000 |
| H10 |
1.0651 |
1.9582 |
0.8825 |
|
2.0949 |
0.7616 |
0.8825 |
| H11 |
1.0651 |
1.9582 |
-0.8825 |
|
2.0949 |
0.7616 |
-0.8825 |
| H12 |
0.2062 |
-2.8083 |
0.0000 |
|
-2.7463 |
0.6221 |
0.0000 |
| H13 |
-1.0651 |
-1.9582 |
0.8825 |
|
-2.0949 |
-0.7616 |
0.8825 |
| H14 |
-1.0651 |
-1.9582 |
-0.8825 |
|
-2.0949 |
-0.7616 |
-0.8825 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.5300 |
1.5291 |
2.5528 |
1.0958 |
1.0958 |
2.1536 |
2.1536 |
2.1804 |
2.1749 |
2.1749 |
3.5034 |
2.8170 |
2.8170 |
| C2 |
1.5300 |
| 2.5528 |
1.5291 |
2.1536 |
2.1536 |
1.0958 |
1.0958 |
3.5034 |
2.8170 |
2.8170 |
2.1804 |
2.1749 |
2.1749 |
| C3 |
1.5291 |
2.5528 |
| 3.9203 |
2.1585 |
2.1585 |
2.7737 |
2.7737 |
1.0923 |
1.0932 |
1.0932 |
4.7275 |
4.2408 |
4.2408 |
| C4 |
2.5528 |
1.5291 |
3.9203 |
| 2.7737 |
2.7737 |
2.1585 |
2.1585 |
4.7275 |
4.2408 |
4.2408 |
1.0923 |
1.0932 |
1.0932 |
| H5 |
1.0958 |
2.1536 |
2.1585 |
2.7737 |
| 1.7533 |
2.5025 |
3.0555 |
2.5017 |
2.5200 |
3.0733 |
3.7772 |
2.5920 |
3.1325 |
| H6 |
1.0958 |
2.1536 |
2.1585 |
2.7737 |
1.7533 |
| 3.0555 |
2.5025 |
2.5017 |
3.0733 |
2.5200 |
3.7772 |
3.1325 |
2.5920 |
| H7 |
2.1536 |
1.0958 |
2.7737 |
2.1585 |
2.5025 |
3.0555 |
| 1.7533 |
3.7772 |
2.5920 |
3.1325 |
2.5017 |
2.5200 |
3.0733 |
| H8 |
2.1536 |
1.0958 |
2.7737 |
2.1585 |
3.0555 |
2.5025 |
1.7533 |
| 3.7772 |
3.1325 |
2.5920 |
2.5017 |
3.0733 |
2.5200 |
| H9 |
2.1804 |
3.5034 |
1.0923 |
4.7275 |
2.5017 |
2.5017 |
3.7772 |
3.7772 |
| 1.7657 |
1.7657 |
5.6317 |
4.9230 |
4.9230 |
| H10 |
2.1749 |
2.8170 |
1.0932 |
4.2408 |
2.5200 |
3.0733 |
2.5920 |
3.1325 |
1.7657 |
| 1.7649 |
4.9230 |
4.4582 |
4.7948 |
| H11 |
2.1749 |
2.8170 |
1.0932 |
4.2408 |
3.0733 |
2.5200 |
3.1325 |
2.5920 |
1.7657 |
1.7649 |
| 4.9230 |
4.7948 |
4.4582 |
| H12 |
3.5034 |
2.1804 |
4.7275 |
1.0923 |
3.7772 |
3.7772 |
2.5017 |
2.5017 |
5.6317 |
4.9230 |
4.9230 |
| 1.7657 |
1.7657 |
| H13 |
2.8170 |
2.1749 |
4.2408 |
1.0932 |
2.5920 |
3.1325 |
2.5200 |
3.0733 |
4.9230 |
4.4582 |
4.7948 |
1.7657 |
| 1.7649 |
| H14 |
2.8170 |
2.1749 |
4.2408 |
1.0932 |
3.1325 |
2.5920 |
3.0733 |
2.5200 |
4.9230 |
4.7948 |
4.4582 |
1.7657 |
1.7649 |
|
Maximum atom distance is 5.6317Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
113.125 |
|
C2 |
C1 |
C3 |
113.125 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.082 |
|
C1 |
C2 |
H8 |
109.082 |
|
C1 |
C3 |
H9 |
111.481 |
|
C1 |
C3 |
H11 |
110.978 |
|
C1 |
C3 |
H12 |
30.839 |
|
C2 |
C1 |
H5 |
109.082 |
|
C2 |
C1 |
H6 |
109.082 |
|
C2 |
C4 |
H10 |
17.232 |
|
C2 |
C4 |
H13 |
110.978 |
|
C2 |
C4 |
H14 |
110.978 |
|
C3 |
C1 |
H5 |
109.529 |
|
C3 |
C1 |
H6 |
109.529 |
|
C4 |
C2 |
H7 |
109.529 |
|
C4 |
C2 |
H8 |
109.529 |
|
H5 |
C1 |
H6 |
106.261 |
|
H7 |
C2 |
H8 |
106.261 |
|
H9 |
C3 |
H11 |
107.789 |
|
H9 |
C3 |
H12 |
142.321 |
|
H10 |
C4 |
H13 |
94.303 |
|
H10 |
C4 |
H14 |
114.267 |
|
H11 |
C3 |
H12 |
93.834 |
|
H13 |
C4 |
H14 |
107.657 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.