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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
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4862 |
2.7677 |
0.0000 |
|
3.1297 |
-0.2718 |
0.0000 |
| C2 |
1.4296 |
1.2411 |
0.0000 |
|
1.8213 |
0.5167 |
0.0000 |
| C3 |
-1.5699 |
-2.5965 |
0.0000 |
|
-3.0323 |
0.1080 |
0.0000 |
| O4 |
-1.3885 |
-1.2209 |
0.0000 |
|
-1.7819 |
-0.4934 |
0.0000 |
| C5 |
-0.0560 |
-0.8170 |
0.0000 |
|
-0.7143 |
0.4005 |
0.0000 |
| C6 |
0.0000 |
0.7004 |
0.0000 |
|
0.5861 |
-0.3835 |
0.0000 |
| H7 |
-2.6354 |
-2.7908 |
0.0000 |
|
-3.7783 |
-0.6771 |
0.0000 |
| H8 |
2.5126 |
3.1223 |
0.0000 |
|
3.9884 |
0.3928 |
0.0000 |
| H9 |
0.9927 |
3.1771 |
0.8774 |
|
3.2021 |
-0.9090 |
0.8774 |
| H10 |
0.9927 |
3.1771 |
-0.8774 |
|
3.2021 |
-0.9090 |
-0.8774 |
| H11 |
1.9615 |
0.8620 |
0.8711 |
|
1.7953 |
1.1694 |
0.8711 |
| H12 |
1.9615 |
0.8620 |
-0.8711 |
|
1.7953 |
1.1694 |
-0.8711 |
| H13 |
-1.1301 |
-3.0604 |
0.8833 |
|
-3.1796 |
0.7301 |
0.8833 |
| H14 |
-1.1301 |
-3.0604 |
-0.8833 |
|
-3.1796 |
0.7301 |
-0.8833 |
| H15 |
-0.5366 |
1.0660 |
-0.8722 |
|
0.5981 |
-1.0327 |
-0.8722 |
| H16 |
-0.5366 |
1.0660 |
0.8722 |
|
0.5981 |
-1.0327 |
0.8722 |
| H17 |
0.4583 |
-1.2142 |
-0.8782 |
|
-0.7651 |
1.0483 |
-0.8782 |
| H18 |
0.4583 |
-1.2142 |
0.8782 |
|
-0.7651 |
1.0483 |
0.8782 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5277 |
6.1737 |
4.9166 |
3.9024 |
2.5461 |
6.9199 |
1.0859 |
1.0867 |
1.0867 |
2.1486 |
2.1486 |
6.4492 |
6.4492 |
2.7837 |
2.7837 |
4.2052 |
4.2052 |
| C2 |
1.5277 |
| 4.8708 |
3.7421 |
2.5382 |
1.5285 |
5.7254 |
2.1706 |
2.1700 |
2.1700 |
1.0888 |
1.0888 |
5.0828 |
5.0828 |
2.1582 |
2.1582 |
2.7827 |
2.7827 |
| C3 |
6.1737 |
4.8708 |
|
1.3875 |
2.3364 |
3.6516 |
1.0830 |
7.0265 |
6.3774 |
6.3774 |
5.0191 |
5.0191 |
1.0904 |
1.0904 |
3.9041 |
3.9041 |
2.6068 |
2.6068 |
| O4 |
4.9166 |
3.7421 |
1.3875 |
|
1.3924 |
2.3705 |
2.0048 |
5.8380 |
5.0777 |
5.0777 |
4.0398 |
4.0398 |
2.0569 |
2.0569 |
2.5916 |
2.5916 |
2.0449 |
2.0449 |
| C5 |
3.9024 |
2.5382 |
2.3364 |
1.3924 |
|
1.5184 |
3.2480 |
4.7027 |
4.2216 |
4.2216 |
2.7655 |
2.7655 |
2.6395 |
2.6395 |
2.1301 |
2.1301 |
1.0925 |
1.0925 |
| C6 |
2.5461 |
1.5285 |
3.6516 |
2.3705 |
1.5184 |
| 4.3742 |
3.4898 |
2.8088 |
2.8088 |
2.1523 |
2.1523 |
4.0250 |
4.0250 |
1.0874 |
1.0874 |
2.1557 |
2.1557 |
| H7 |
6.9199 |
5.7254 |
1.0830 |
2.0048 |
3.2480 |
4.3742 |
| 7.8401 |
7.0391 |
7.0391 |
5.9358 |
5.9358 |
1.7660 |
1.7660 |
4.4767 |
4.4767 |
3.5816 |
3.5816 |
| H8 |
1.0859 |
2.1706 |
7.0265 |
5.8380 |
4.7027 |
3.4898 |
7.8401 |
| 1.7558 |
1.7558 |
2.4843 |
2.4843 |
7.2301 |
7.2301 |
3.7798 |
3.7798 |
4.8782 |
4.8782 |
| H9 |
1.0867 |
2.1700 |
6.3774 |
5.0777 |
4.2216 |
2.8088 |
7.0391 |
1.7558 |
| 1.7548 |
2.5097 |
3.0587 |
6.5889 |
6.8200 |
3.1396 |
2.6069 |
4.7593 |
4.4237 |
| H10 |
1.0867 |
2.1700 |
6.3774 |
5.0777 |
4.2216 |
2.8088 |
7.0391 |
1.7558 |
1.7548 |
| 3.0587 |
2.5097 |
6.8200 |
6.5889 |
2.6069 |
3.1396 |
4.4237 |
4.7593 |
| H11 |
2.1486 |
1.0888 |
5.0191 |
4.0398 |
2.7655 |
2.1523 |
5.9358 |
2.4843 |
2.5097 |
3.0587 |
| 1.7422 |
4.9943 |
5.2935 |
3.0531 |
2.5065 |
3.1033 |
2.5633 |
| H12 |
2.1486 |
1.0888 |
5.0191 |
4.0398 |
2.7655 |
2.1523 |
5.9358 |
2.4843 |
3.0587 |
2.5097 |
1.7422 |
| 5.2935 |
4.9943 |
2.5065 |
3.0531 |
2.5633 |
3.1033 |
| H13 |
6.4492 |
5.0828 |
1.0904 |
2.0569 |
2.6395 |
4.0250 |
1.7660 |
7.2301 |
6.5889 |
6.8200 |
4.9943 |
5.2935 |
| 1.7666 |
4.5234 |
4.1688 |
3.0057 |
2.4354 |
| H14 |
6.4492 |
5.0828 |
1.0904 |
2.0569 |
2.6395 |
4.0250 |
1.7660 |
7.2301 |
6.8200 |
6.5889 |
5.2935 |
4.9943 |
1.7666 |
| 4.1688 |
4.5234 |
2.4354 |
3.0057 |
| H15 |
2.7837 |
2.1582 |
3.9041 |
2.5916 |
2.1301 |
1.0874 |
4.4767 |
3.7798 |
3.1396 |
2.6069 |
3.0531 |
2.5065 |
4.5234 |
4.1688 |
| 1.7445 |
2.4878 |
3.0419 |
| H16 |
2.7837 |
2.1582 |
3.9041 |
2.5916 |
2.1301 |
1.0874 |
4.4767 |
3.7798 |
2.6069 |
3.1396 |
2.5065 |
3.0531 |
4.1688 |
4.5234 |
1.7445 |
| 3.0419 |
2.4878 |
| H17 |
4.2052 |
2.7827 |
2.6068 |
2.0449 |
1.0925 |
2.1557 |
3.5816 |
4.8782 |
4.7593 |
4.4237 |
3.1033 |
2.5633 |
3.0057 |
2.4354 |
2.4878 |
3.0419 |
| 1.7564 |
| H18 |
4.2052 |
2.7827 |
2.6068 |
2.0449 |
1.0925 |
2.1557 |
3.5816 |
4.8782 |
4.4237 |
4.7593 |
2.5633 |
3.1033 |
2.4354 |
3.0057 |
3.0419 |
2.4878 |
1.7564 |
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Maximum atom distance is 7.8401Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.841 |
|
C2 |
C6 |
C5 |
112.831 |
|
C3 |
O4 |
C5 |
114.378 |
|
O4 |
C5 |
C6 |
108.978 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.261 |
|
C1 |
C2 |
H12 |
109.261 |
|
C2 |
C1 |
H8 |
111.181 |
|
C2 |
C1 |
H9 |
111.078 |
|
C2 |
C1 |
H10 |
111.078 |
|
C2 |
C6 |
H15 |
110.040 |
|
C2 |
C6 |
H16 |
110.040 |
|
O4 |
C3 |
H7 |
107.853 |
|
O4 |
C3 |
H13 |
111.658 |
|
O4 |
C3 |
H14 |
111.658 |
|
O4 |
C5 |
H17 |
110.182 |
|
O4 |
C5 |
H18 |
110.182 |
|
C5 |
C6 |
H15 |
108.527 |
|
C5 |
C6 |
H16 |
108.527 |
|
C6 |
C2 |
H11 |
109.497 |
|
C6 |
C2 |
H12 |
109.497 |
|
C6 |
C5 |
H17 |
110.243 |
|
C6 |
C5 |
H18 |
110.243 |
|
H7 |
C3 |
H13 |
108.693 |
|
H7 |
C3 |
H14 |
108.693 |
|
H8 |
C1 |
H9 |
107.832 |
|
H8 |
C1 |
H10 |
107.832 |
|
H9 |
C1 |
H10 |
107.681 |
|
H11 |
C2 |
H12 |
106.270 |
|
H13 |
C3 |
H14 |
108.208 |
|
H15 |
C6 |
H16 |
106.668 |
|
H17 |
C5 |
H18 |
106.999 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.