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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 C6H14 (Butane, 2,3-dimethyl-)
1Ag C2H
1910171554
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 INChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7813 |
0.0000 |
|
0.0000 |
-0.0000 |
0.7813 |
| C2 |
0.0000 |
-0.7813 |
0.0000 |
|
-0.0000 |
0.0000 |
-0.7813 |
| H3 |
-1.0556 |
1.1024 |
0.0000 |
|
-0.4261 |
0.9658 |
1.1024 |
| H4 |
1.0556 |
-1.1024 |
0.0000 |
|
0.4261 |
-0.9658 |
-1.1024 |
| C5 |
0.6715 |
1.3731 |
1.2607 |
|
1.4244 |
-0.1055 |
1.3731 |
| C6 |
0.6715 |
1.3731 |
-1.2607 |
|
-0.8824 |
-1.1232 |
1.3731 |
| C7 |
-0.6715 |
-1.3731 |
1.2607 |
|
0.8824 |
1.1232 |
-1.3731 |
| C8 |
-0.6715 |
-1.3731 |
-1.2607 |
|
-1.4244 |
0.1055 |
-1.3731 |
| H9 |
1.7136 |
1.0328 |
1.3461 |
|
1.9233 |
-1.0245 |
1.0328 |
| H10 |
1.7136 |
1.0328 |
-1.3461 |
|
-0.5399 |
-2.1112 |
1.0328 |
| H11 |
-1.7136 |
-1.0328 |
1.3461 |
|
0.5399 |
2.1112 |
-1.0328 |
| H12 |
-1.7136 |
-1.0328 |
-1.3461 |
|
-1.9233 |
1.0245 |
-1.0328 |
| H13 |
0.6864 |
2.4694 |
1.2102 |
|
1.3843 |
-0.1395 |
2.4694 |
| H14 |
0.1515 |
1.0951 |
2.1836 |
|
2.0590 |
0.7427 |
1.0951 |
| H15 |
0.6864 |
2.4694 |
-1.2102 |
|
-0.8302 |
-1.1165 |
2.4694 |
| H16 |
0.1515 |
1.0951 |
-2.1836 |
|
-1.9366 |
-1.0200 |
1.0951 |
| H17 |
-0.6864 |
-2.4694 |
1.2102 |
|
0.8302 |
1.1165 |
-2.4694 |
| H18 |
-0.1515 |
-1.0951 |
2.1836 |
|
1.9366 |
1.0200 |
-1.0951 |
| H19 |
-0.6864 |
-2.4694 |
-1.2102 |
|
-1.3843 |
0.1395 |
-2.4694 |
| H20 |
-0.1515 |
-1.0951 |
-2.1836 |
|
-2.0590 |
-0.7427 |
-1.0951 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5626 |
1.1034 |
2.1593 |
1.5461 |
1.5461 |
2.5849 |
2.5849 |
2.1936 |
2.1936 |
2.8354 |
2.8354 |
2.1876 |
2.2112 |
2.1876 |
2.2112 |
3.5359 |
2.8830 |
3.5359 |
2.8830 |
| C2 |
1.5626 |
| 2.1593 |
1.1034 |
2.5849 |
2.5849 |
1.5461 |
1.5461 |
2.8354 |
2.8354 |
2.1936 |
2.1936 |
3.5359 |
2.8830 |
3.5359 |
2.8830 |
2.1876 |
2.2112 |
2.1876 |
2.2112 |
| H3 |
1.1034 |
2.1593 |
| 3.0526 |
2.1553 |
2.1553 |
2.8045 |
2.8045 |
3.0799 |
3.0799 |
2.6085 |
2.6085 |
2.5234 |
2.4950 |
2.5234 |
2.4950 |
3.7893 |
3.2272 |
3.7893 |
3.2272 |
| H4 |
2.1593 |
1.1034 |
3.0526 |
| 2.8045 |
2.8045 |
2.1553 |
2.1553 |
2.6085 |
2.6085 |
3.0799 |
3.0799 |
3.7893 |
3.2272 |
3.7893 |
3.2272 |
2.5234 |
2.4950 |
2.5234 |
2.4950 |
| C5 |
1.5461 |
2.5849 |
2.1553 |
2.8045 |
| 2.5213 |
3.0570 |
3.9626 |
1.0996 |
2.8279 |
3.3888 |
4.2746 |
1.0975 |
1.0952 |
2.7032 |
3.4943 |
4.0756 |
2.7607 |
4.7659 |
4.3165 |
| C6 |
1.5461 |
2.5849 |
2.1553 |
2.8045 |
2.5213 |
| 3.9626 |
3.0570 |
2.8279 |
1.0996 |
4.2746 |
3.3888 |
2.7032 |
3.4943 |
1.0975 |
1.0952 |
4.7659 |
4.3165 |
4.0756 |
2.7607 |
| C7 |
2.5849 |
1.5461 |
2.8045 |
2.1553 |
3.0570 |
3.9626 |
| 2.5213 |
3.3888 |
4.2746 |
1.0996 |
2.8279 |
4.0756 |
2.7607 |
4.7659 |
4.3165 |
1.0975 |
1.0952 |
2.7032 |
3.4943 |
| C8 |
2.5849 |
1.5461 |
2.8045 |
2.1553 |
3.9626 |
3.0570 |
2.5213 |
| 4.2746 |
3.3888 |
2.8279 |
1.0996 |
4.7659 |
4.3165 |
4.0756 |
2.7607 |
2.7032 |
3.4943 |
1.0975 |
1.0952 |
| H9 |
2.1936 |
2.8354 |
3.0799 |
2.6085 |
1.0996 |
2.8279 |
3.3888 |
4.2746 |
| 2.6923 |
4.0016 |
4.8229 |
1.7713 |
1.7735 |
3.1071 |
3.8604 |
4.2477 |
2.9509 |
4.9558 |
4.5239 |
| H10 |
2.1936 |
2.8354 |
3.0799 |
2.6085 |
2.8279 |
1.0996 |
4.2746 |
3.3888 |
2.6923 |
| 4.8229 |
4.0016 |
3.1071 |
3.8604 |
1.7713 |
1.7735 |
4.9558 |
4.5239 |
4.2477 |
2.9509 |
| H11 |
2.8354 |
2.1936 |
2.6085 |
3.0799 |
3.3888 |
4.2746 |
1.0996 |
2.8279 |
4.0016 |
4.8229 |
| 2.6923 |
4.2477 |
2.9509 |
4.9558 |
4.5239 |
1.7713 |
1.7735 |
3.1071 |
3.8604 |
| H12 |
2.8354 |
2.1936 |
2.6085 |
3.0799 |
4.2746 |
3.3888 |
2.8279 |
1.0996 |
4.8229 |
4.0016 |
2.6923 |
| 4.9558 |
4.5239 |
4.2477 |
2.9509 |
3.1071 |
3.8604 |
1.7713 |
1.7735 |
| H13 |
2.1876 |
3.5359 |
2.5234 |
3.7893 |
1.0975 |
2.7032 |
4.0756 |
4.7659 |
1.7713 |
3.1071 |
4.2477 |
4.9558 |
| 1.7669 |
2.4205 |
3.7004 |
5.1259 |
3.7888 |
5.6687 |
4.9926 |
| H14 |
2.2112 |
2.8830 |
2.4950 |
3.2272 |
1.0952 |
3.4943 |
2.7607 |
4.3165 |
1.7735 |
3.8604 |
2.9509 |
4.5239 |
1.7669 |
| 3.7004 |
4.3672 |
3.7888 |
2.2111 |
4.9926 |
4.8950 |
| H15 |
2.1876 |
3.5359 |
2.5234 |
3.7893 |
2.7032 |
1.0975 |
4.7659 |
4.0756 |
3.1071 |
1.7713 |
4.9558 |
4.2477 |
2.4205 |
3.7004 |
| 1.7669 |
5.6687 |
4.9926 |
5.1259 |
3.7888 |
| H16 |
2.2112 |
2.8830 |
2.4950 |
3.2272 |
3.4943 |
1.0952 |
4.3165 |
2.7607 |
3.8604 |
1.7735 |
4.5239 |
2.9509 |
3.7004 |
4.3672 |
1.7669 |
| 4.9926 |
4.8950 |
3.7888 |
2.2111 |
| H17 |
3.5359 |
2.1876 |
3.7893 |
2.5234 |
4.0756 |
4.7659 |
1.0975 |
2.7032 |
4.2477 |
4.9558 |
1.7713 |
3.1071 |
5.1259 |
3.7888 |
5.6687 |
4.9926 |
| 1.7669 |
2.4205 |
3.7004 |
| H18 |
2.8830 |
2.2112 |
3.2272 |
2.4950 |
2.7607 |
4.3165 |
1.0952 |
3.4943 |
2.9509 |
4.5239 |
1.7735 |
3.8604 |
3.7888 |
2.2111 |
4.9926 |
4.8950 |
1.7669 |
| 3.7004 |
4.3672 |
| H19 |
3.5359 |
2.1876 |
3.7893 |
2.5234 |
4.7659 |
4.0756 |
2.7032 |
1.0975 |
4.9558 |
4.2477 |
3.1071 |
1.7713 |
5.6687 |
4.9926 |
5.1259 |
3.7888 |
2.4205 |
3.7004 |
| 1.7669 |
| H20 |
2.8830 |
2.2112 |
3.2272 |
2.4950 |
4.3165 |
2.7607 |
3.4943 |
1.0952 |
4.5239 |
2.9509 |
3.8604 |
1.7735 |
4.9926 |
4.8950 |
3.7888 |
2.2111 |
3.7004 |
4.3672 |
1.7669 |
|
Maximum atom distance is 5.6687Å
between atoms H13 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C7 |
112.506 |
|
C1 |
C2 |
C8 |
112.506 |
|
C2 |
C1 |
C5 |
112.506 |
|
C2 |
C1 |
C6 |
112.506 |
|
C5 |
C1 |
C6 |
109.251 |
|
C7 |
C2 |
C8 |
109.251 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
106.923 |
|
C1 |
C5 |
H9 |
110.886 |
|
C1 |
C5 |
H13 |
110.535 |
|
C1 |
C5 |
H14 |
112.569 |
|
C1 |
C6 |
H10 |
110.886 |
|
C1 |
C6 |
H15 |
110.535 |
|
C1 |
C6 |
H16 |
112.569 |
|
C2 |
C1 |
H3 |
106.923 |
|
C2 |
C7 |
H11 |
110.886 |
|
C2 |
C7 |
H17 |
110.535 |
|
C2 |
C7 |
H18 |
112.569 |
|
C2 |
C8 |
H12 |
110.886 |
|
C2 |
C8 |
H19 |
110.535 |
|
C2 |
C8 |
H20 |
112.569 |
|
H3 |
C1 |
C5 |
107.703 |
|
H3 |
C1 |
C6 |
107.703 |
|
H4 |
C2 |
C7 |
107.703 |
|
H4 |
C2 |
C8 |
107.703 |
|
H9 |
C5 |
H13 |
107.450 |
|
H9 |
C5 |
H14 |
107.812 |
|
H10 |
C6 |
H15 |
107.450 |
|
H10 |
C6 |
H16 |
107.812 |
|
H11 |
C7 |
H17 |
107.450 |
|
H11 |
C7 |
H18 |
107.812 |
|
H12 |
C8 |
H19 |
107.450 |
|
H12 |
C8 |
H20 |
107.812 |
|
H13 |
C5 |
H14 |
107.377 |
|
H15 |
C6 |
H16 |
107.377 |
|
H17 |
C7 |
H18 |
107.377 |
|
H19 |
C8 |
H20 |
107.377 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.