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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 C5H12O (Butane, 1-methoxy-)
1A' CS
1910171554
InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3 INChIKey=CXBDYQVECUFKRK-UHFFFAOYSA-N
TPSSh/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5416 |
2.7785 |
0.0000 |
|
1.4524 |
2.8262 |
0.0000 |
| C2 |
1.4574 |
1.2367 |
0.0000 |
|
0.2177 |
1.8989 |
0.0000 |
| C3 |
-1.5897 |
-2.6435 |
0.0000 |
|
-1.3135 |
-2.7910 |
0.0000 |
| O4 |
-1.4421 |
-1.2219 |
0.0000 |
|
-0.2139 |
-1.8780 |
0.0000 |
| C5 |
-0.0738 |
-0.7992 |
0.0000 |
|
-0.6232 |
-0.5057 |
0.0000 |
| C6 |
0.0000 |
0.7292 |
0.0000 |
|
0.6061 |
0.4054 |
0.0000 |
| H7 |
-2.6598 |
-2.8621 |
0.0000 |
|
-0.9002 |
-3.8021 |
0.0000 |
| H8 |
2.5821 |
3.1198 |
0.0000 |
|
1.1576 |
3.8807 |
0.0000 |
| H9 |
1.0458 |
3.1917 |
0.8833 |
|
2.0715 |
2.6437 |
0.8833 |
| H10 |
1.0458 |
3.1917 |
-0.8833 |
|
2.0715 |
2.6437 |
-0.8833 |
| H11 |
1.9742 |
0.8532 |
0.8870 |
|
-0.3884 |
2.1153 |
0.8870 |
| H12 |
1.9742 |
0.8532 |
-0.8870 |
|
-0.3884 |
2.1153 |
-0.8870 |
| H13 |
-1.1369 |
-3.0931 |
0.8968 |
|
-1.9389 |
-2.6646 |
0.8968 |
| H14 |
-1.1369 |
-3.0931 |
-0.8968 |
|
-1.9389 |
-2.6646 |
-0.8968 |
| H15 |
-0.5192 |
1.1027 |
-0.8888 |
|
1.2052 |
0.1815 |
-0.8888 |
| H16 |
-0.5192 |
1.1027 |
0.8888 |
|
1.2052 |
0.1815 |
0.8888 |
| H17 |
0.4367 |
-1.2008 |
-0.8890 |
|
-1.2409 |
-0.3046 |
-0.8890 |
| H18 |
0.4367 |
-1.2008 |
0.8890 |
|
-1.2409 |
-0.3046 |
0.8890 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5441 |
6.2612 |
4.9905 |
3.9255 |
2.5645 |
7.0334 |
1.0950 |
1.0939 |
1.0939 |
2.1635 |
2.1635 |
6.5157 |
6.5157 |
2.8009 |
2.8009 |
4.2245 |
4.2245 |
| C2 |
1.5441 |
| 4.9336 |
3.8015 |
2.5474 |
1.5432 |
5.8096 |
2.1934 |
2.1844 |
2.1844 |
1.0959 |
1.0959 |
5.1266 |
5.1266 |
2.1713 |
2.1713 |
2.7881 |
2.7881 |
| C3 |
6.2612 |
4.9336 |
|
1.4293 |
2.3873 |
3.7285 |
1.0923 |
7.1147 |
6.4634 |
6.4634 |
5.0710 |
5.0710 |
1.1007 |
1.1007 |
3.9962 |
3.9962 |
2.6415 |
2.6415 |
| O4 |
4.9905 |
3.8015 |
1.4293 |
|
1.4321 |
2.4261 |
2.0428 |
5.9198 |
5.1429 |
5.1429 |
4.0943 |
4.0943 |
2.0973 |
2.0973 |
2.6543 |
2.6543 |
2.0786 |
2.0786 |
| C5 |
3.9255 |
2.5474 |
2.3873 |
1.4321 |
|
1.5301 |
3.3080 |
4.7341 |
4.2380 |
4.2380 |
2.7769 |
2.7769 |
2.6826 |
2.6826 |
2.1460 |
2.1460 |
1.1010 |
1.1010 |
| C6 |
2.5645 |
1.5432 |
3.7285 |
2.4261 |
1.5301 |
| 4.4690 |
3.5188 |
2.8174 |
2.8174 |
2.1679 |
2.1679 |
4.0873 |
4.0873 |
1.0950 |
1.0950 |
2.1693 |
2.1693 |
| H7 |
7.0334 |
5.8096 |
1.0923 |
2.0428 |
3.3080 |
4.4690 |
| 7.9536 |
7.1526 |
7.1526 |
6.0053 |
6.0053 |
1.7824 |
1.7824 |
4.5926 |
4.5926 |
3.6247 |
3.6247 |
| H8 |
1.0950 |
2.1934 |
7.1147 |
5.9198 |
4.7341 |
3.5188 |
7.9536 |
| 1.7735 |
1.7735 |
2.5087 |
2.5087 |
7.2962 |
7.2962 |
3.8048 |
3.8048 |
4.9052 |
4.9052 |
| H9 |
1.0939 |
2.1844 |
6.4634 |
5.1429 |
4.2380 |
2.8174 |
7.1526 |
1.7735 |
| 1.7665 |
2.5160 |
3.0764 |
6.6530 |
6.8870 |
3.1549 |
2.6102 |
4.7756 |
4.4345 |
| H10 |
1.0939 |
2.1844 |
6.4634 |
5.1429 |
4.2380 |
2.8174 |
7.1526 |
1.7735 |
1.7665 |
| 3.0764 |
2.5160 |
6.8870 |
6.6530 |
2.6102 |
3.1549 |
4.4345 |
4.7756 |
| H11 |
2.1635 |
1.0959 |
5.0710 |
4.0943 |
2.7769 |
2.1679 |
6.0053 |
2.5087 |
2.5160 |
3.0764 |
| 1.7741 |
5.0251 |
5.3324 |
3.0713 |
2.5058 |
3.1205 |
2.5657 |
| H12 |
2.1635 |
1.0959 |
5.0710 |
4.0943 |
2.7769 |
2.1679 |
6.0053 |
2.5087 |
3.0764 |
2.5160 |
1.7741 |
| 5.3324 |
5.0251 |
2.5058 |
3.0713 |
2.5657 |
3.1205 |
| H13 |
6.5157 |
5.1266 |
1.1007 |
2.0973 |
2.6826 |
4.0873 |
1.7824 |
7.2962 |
6.6530 |
6.8870 |
5.0251 |
5.3324 |
| 1.7937 |
4.6016 |
4.2410 |
3.0407 |
2.4611 |
| H14 |
6.5157 |
5.1266 |
1.1007 |
2.0973 |
2.6826 |
4.0873 |
1.7824 |
7.2962 |
6.8870 |
6.6530 |
5.3324 |
5.0251 |
1.7937 |
| 4.2410 |
4.6016 |
2.4611 |
3.0407 |
| H15 |
2.8009 |
2.1713 |
3.9962 |
2.6543 |
2.1460 |
1.0950 |
4.5926 |
3.8048 |
3.1549 |
2.6102 |
3.0713 |
2.5058 |
4.6016 |
4.2410 |
| 1.7776 |
2.4940 |
3.0628 |
| H16 |
2.8009 |
2.1713 |
3.9962 |
2.6543 |
2.1460 |
1.0950 |
4.5926 |
3.8048 |
2.6102 |
3.1549 |
2.5058 |
3.0713 |
4.2410 |
4.6016 |
1.7776 |
| 3.0628 |
2.4940 |
| H17 |
4.2245 |
2.7881 |
2.6415 |
2.0786 |
1.1010 |
2.1693 |
3.6247 |
4.9052 |
4.7756 |
4.4345 |
3.1205 |
2.5657 |
3.0407 |
2.4611 |
2.4940 |
3.0628 |
| 1.7781 |
| H18 |
4.2245 |
2.7881 |
2.6415 |
2.0786 |
1.1010 |
2.1693 |
3.6247 |
4.9052 |
4.4345 |
4.7756 |
2.5657 |
3.1205 |
2.4611 |
3.0407 |
3.0628 |
2.4940 |
1.7781 |
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Maximum atom distance is 7.9536Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.329 |
|
C2 |
C6 |
C5 |
111.966 |
|
C3 |
O4 |
C5 |
113.096 |
|
O4 |
C5 |
C6 |
109.933 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
108.886 |
|
C1 |
C2 |
H12 |
108.886 |
|
C2 |
C1 |
H8 |
111.288 |
|
C2 |
C1 |
H9 |
110.635 |
|
C2 |
C1 |
H10 |
110.635 |
|
C2 |
C6 |
H15 |
109.607 |
|
C2 |
C6 |
H16 |
109.607 |
|
O4 |
C3 |
H7 |
107.471 |
|
O4 |
C3 |
H13 |
111.334 |
|
O4 |
C3 |
H14 |
111.334 |
|
O4 |
C5 |
H17 |
109.591 |
|
O4 |
C5 |
H18 |
109.591 |
|
C5 |
C6 |
H15 |
108.533 |
|
C5 |
C6 |
H16 |
108.533 |
|
C6 |
C2 |
H11 |
109.284 |
|
C6 |
C2 |
H12 |
109.284 |
|
C6 |
C5 |
H17 |
109.999 |
|
C6 |
C5 |
H18 |
109.999 |
|
H7 |
C3 |
H13 |
108.742 |
|
H7 |
C3 |
H14 |
108.742 |
|
H8 |
C1 |
H9 |
108.238 |
|
H8 |
C1 |
H10 |
108.238 |
|
H9 |
C1 |
H10 |
107.685 |
|
H11 |
C2 |
H12 |
108.079 |
|
H13 |
C3 |
H14 |
109.140 |
|
H15 |
C6 |
H16 |
108.522 |
|
H17 |
C5 |
H18 |
107.693 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.