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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 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
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3910 |
2.8335 |
0.0000 |
|
3.1426 |
-0.2956 |
0.0000 |
| C2 |
1.4083 |
1.3026 |
0.0000 |
|
1.8467 |
0.5195 |
0.0000 |
| C3 |
-1.5469 |
-2.6776 |
0.0000 |
|
-3.0913 |
0.0812 |
0.0000 |
| O4 |
-1.3441 |
-1.2690 |
0.0000 |
|
-1.7845 |
-0.4823 |
0.0000 |
| C5 |
0.0109 |
-0.8190 |
0.0000 |
|
-0.6925 |
0.4375 |
0.0000 |
| C6 |
0.0000 |
0.6982 |
0.0000 |
|
0.5952 |
-0.3650 |
0.0000 |
| H7 |
-2.6124 |
-2.8394 |
0.0000 |
|
-3.7862 |
-0.7425 |
0.0000 |
| H8 |
2.3971 |
3.2377 |
0.0000 |
|
4.0132 |
0.3508 |
0.0000 |
| H9 |
0.8789 |
3.2168 |
0.8763 |
|
3.2017 |
-0.9325 |
0.8763 |
| H10 |
0.8789 |
3.2168 |
-0.8763 |
|
3.2017 |
-0.9325 |
-0.8763 |
| H11 |
1.9559 |
0.9495 |
0.8707 |
|
1.8319 |
1.1710 |
0.8707 |
| H12 |
1.9559 |
0.9495 |
-0.8707 |
|
1.8319 |
1.1710 |
-0.8707 |
| H13 |
-1.1138 |
-3.1365 |
0.8832 |
|
-3.2560 |
0.6903 |
0.8832 |
| H14 |
-1.1138 |
-3.1365 |
-0.8832 |
|
-3.2560 |
0.6903 |
-0.8832 |
| H15 |
-0.5516 |
1.0372 |
-0.8707 |
|
0.5958 |
-1.0124 |
-0.8707 |
| H16 |
-0.5516 |
1.0372 |
0.8707 |
|
0.5958 |
-1.0124 |
0.8707 |
| H17 |
0.5248 |
-1.2028 |
-0.8787 |
|
-0.7510 |
1.0762 |
-0.8787 |
| H18 |
0.5248 |
-1.2028 |
0.8787 |
|
-0.7510 |
1.0762 |
0.8787 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5309 |
6.2453 |
4.9306 |
3.9045 |
2.5484 |
6.9432 |
1.0843 |
1.0850 |
1.0850 |
2.1510 |
2.1510 |
6.5341 |
6.5341 |
2.7853 |
2.7853 |
4.2206 |
4.2206 |
| C2 |
1.5309 |
| 4.9574 |
3.7669 |
2.5405 |
1.5326 |
5.7726 |
2.1730 |
2.1708 |
2.1708 |
1.0875 |
1.0875 |
5.1814 |
5.1814 |
2.1609 |
2.1609 |
2.7982 |
2.7982 |
| C3 |
6.2453 |
4.9574 |
|
1.4231 |
2.4251 |
3.7134 |
1.0777 |
7.1096 |
6.4340 |
6.4340 |
5.1170 |
5.1170 |
1.0855 |
1.0855 |
3.9432 |
3.9432 |
2.6906 |
2.6906 |
| O4 |
4.9306 |
3.7669 |
1.4231 |
|
1.4278 |
2.3826 |
2.0186 |
5.8572 |
5.0825 |
5.0825 |
4.0706 |
4.0706 |
2.0786 |
2.0786 |
2.5894 |
2.5894 |
2.0662 |
2.0662 |
| C5 |
3.9045 |
2.5405 |
2.4251 |
1.4278 |
|
1.5173 |
3.3111 |
4.7065 |
4.2201 |
4.2201 |
2.7692 |
2.7692 |
2.7231 |
2.7231 |
2.1260 |
2.1260 |
1.0878 |
1.0878 |
| C6 |
2.5484 |
1.5326 |
3.7134 |
2.3826 |
1.5173 |
| 4.3976 |
3.4922 |
2.8078 |
2.8078 |
2.1556 |
2.1556 |
4.0897 |
4.0897 |
1.0850 |
1.0850 |
2.1590 |
2.1590 |
| H7 |
6.9432 |
5.7726 |
1.0777 |
2.0186 |
3.3111 |
4.3976 |
| 7.8757 |
7.0451 |
7.0451 |
5.9986 |
5.9986 |
1.7647 |
1.7647 |
4.4758 |
4.4758 |
3.6459 |
3.6459 |
| H8 |
1.0843 |
2.1730 |
7.1096 |
5.8572 |
4.7065 |
3.4922 |
7.8757 |
| 1.7531 |
1.7531 |
2.4877 |
2.4877 |
7.3305 |
7.3305 |
3.7808 |
3.7808 |
4.8985 |
4.8985 |
| H9 |
1.0850 |
2.1708 |
6.4340 |
5.0825 |
4.2201 |
2.8078 |
7.0451 |
1.7531 |
| 1.7527 |
2.5102 |
3.0583 |
6.6584 |
6.8870 |
3.1383 |
2.6071 |
4.7684 |
4.4337 |
| H10 |
1.0850 |
2.1708 |
6.4340 |
5.0825 |
4.2201 |
2.8078 |
7.0451 |
1.7531 |
1.7527 |
| 3.0583 |
2.5102 |
6.8870 |
6.6584 |
2.6071 |
3.1383 |
4.4337 |
4.7684 |
| H11 |
2.1510 |
1.0875 |
5.1170 |
4.0706 |
2.7692 |
2.1556 |
5.9986 |
2.4877 |
2.5102 |
3.0583 |
| 1.7414 |
5.1106 |
5.4032 |
3.0541 |
2.5090 |
3.1210 |
2.5846 |
| H12 |
2.1510 |
1.0875 |
5.1170 |
4.0706 |
2.7692 |
2.1556 |
5.9986 |
2.4877 |
3.0583 |
2.5102 |
1.7414 |
| 5.4032 |
5.1106 |
2.5090 |
3.0541 |
2.5846 |
3.1210 |
| H13 |
6.5341 |
5.1814 |
1.0855 |
2.0786 |
2.7231 |
4.0897 |
1.7647 |
7.3305 |
6.6584 |
6.8870 |
5.1106 |
5.4032 |
| 1.7665 |
4.5620 |
4.2114 |
3.0868 |
2.5346 |
| H14 |
6.5341 |
5.1814 |
1.0855 |
2.0786 |
2.7231 |
4.0897 |
1.7647 |
7.3305 |
6.8870 |
6.6584 |
5.4032 |
5.1106 |
1.7665 |
| 4.2114 |
4.5620 |
2.5346 |
3.0868 |
| H15 |
2.7853 |
2.1609 |
3.9432 |
2.5894 |
2.1260 |
1.0850 |
4.4758 |
3.7808 |
3.1383 |
2.6071 |
3.0541 |
2.5090 |
4.5620 |
4.2114 |
| 1.7413 |
2.4852 |
3.0391 |
| H16 |
2.7853 |
2.1609 |
3.9432 |
2.5894 |
2.1260 |
1.0850 |
4.4758 |
3.7808 |
2.6071 |
3.1383 |
2.5090 |
3.0541 |
4.2114 |
4.5620 |
1.7413 |
| 3.0391 |
2.4852 |
| H17 |
4.2206 |
2.7982 |
2.6906 |
2.0662 |
1.0878 |
2.1590 |
3.6459 |
4.8985 |
4.7684 |
4.4337 |
3.1210 |
2.5846 |
3.0868 |
2.5346 |
2.4852 |
3.0391 |
| 1.7574 |
| H18 |
4.2206 |
2.7982 |
2.6906 |
2.0662 |
1.0878 |
2.1590 |
3.6459 |
4.8985 |
4.4337 |
4.7684 |
2.5846 |
3.1210 |
2.5346 |
3.0868 |
3.0391 |
2.4852 |
1.7574 |
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Maximum atom distance is 7.8757Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.579 |
|
C2 |
C6 |
C5 |
112.817 |
|
C3 |
O4 |
C5 |
116.566 |
|
O4 |
C5 |
C6 |
107.959 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.297 |
|
C1 |
C2 |
H12 |
109.297 |
|
C2 |
C1 |
H8 |
111.238 |
|
C2 |
C1 |
H9 |
111.017 |
|
C2 |
C1 |
H10 |
111.017 |
|
C2 |
C6 |
H15 |
110.115 |
|
C2 |
C6 |
H16 |
110.115 |
|
O4 |
C3 |
H7 |
106.826 |
|
O4 |
C3 |
H13 |
111.193 |
|
O4 |
C3 |
H14 |
111.193 |
|
O4 |
C5 |
H17 |
109.703 |
|
O4 |
C5 |
H18 |
109.703 |
|
C5 |
C6 |
H15 |
108.427 |
|
C5 |
C6 |
H16 |
108.427 |
|
C6 |
C2 |
H11 |
109.549 |
|
C6 |
C2 |
H12 |
109.549 |
|
C6 |
C5 |
H17 |
110.863 |
|
C6 |
C5 |
H18 |
110.863 |
|
H7 |
C3 |
H13 |
109.335 |
|
H7 |
C3 |
H14 |
109.335 |
|
H8 |
C1 |
H9 |
107.834 |
|
H8 |
C1 |
H10 |
107.834 |
|
H9 |
C1 |
H10 |
107.746 |
|
H11 |
C2 |
H12 |
106.379 |
|
H13 |
C3 |
H14 |
108.915 |
|
H15 |
C6 |
H16 |
106.733 |
|
H17 |
C5 |
H18 |
107.748 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.