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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4813 |
2.7664 |
0.0000 |
|
1.4981 |
2.7573 |
0.0000 |
| C2 |
1.4263 |
1.2428 |
0.0000 |
|
0.2551 |
1.8745 |
0.0000 |
| C3 |
-1.5641 |
-2.6014 |
0.0000 |
|
-1.3148 |
-2.7359 |
0.0000 |
| O4 |
-1.3871 |
-1.2240 |
0.0000 |
|
-0.2609 |
-1.8314 |
0.0000 |
| C5 |
-0.0554 |
-0.8119 |
0.0000 |
|
-0.6480 |
-0.4923 |
0.0000 |
| C6 |
0.0000 |
0.7026 |
0.0000 |
|
0.5871 |
0.3859 |
0.0000 |
| H7 |
-2.6257 |
-2.8014 |
0.0000 |
|
-0.8988 |
-3.7328 |
0.0000 |
| H8 |
2.5051 |
3.1219 |
0.0000 |
|
1.2329 |
3.8081 |
0.0000 |
| H9 |
0.9885 |
3.1743 |
0.8757 |
|
2.1097 |
2.5695 |
0.8757 |
| H10 |
0.9885 |
3.1743 |
-0.8757 |
|
2.1097 |
2.5695 |
-0.8757 |
| H11 |
1.9567 |
0.8652 |
0.8696 |
|
-0.3518 |
2.1104 |
0.8696 |
| H12 |
1.9567 |
0.8652 |
-0.8696 |
|
-0.3518 |
2.1104 |
-0.8696 |
| H13 |
-1.1216 |
-3.0585 |
0.8822 |
|
-1.9398 |
-2.6172 |
0.8822 |
| H14 |
-1.1216 |
-3.0585 |
-0.8822 |
|
-1.9398 |
-2.6172 |
-0.8822 |
| H15 |
-0.5345 |
1.0677 |
-0.8708 |
|
1.1857 |
0.1398 |
-0.8708 |
| H16 |
-0.5345 |
1.0677 |
0.8708 |
|
1.1857 |
0.1398 |
0.8708 |
| H17 |
0.4554 |
-1.2081 |
-0.8772 |
|
-1.2597 |
-0.2830 |
-0.8772 |
| H18 |
0.4554 |
-1.2081 |
0.8772 |
|
-1.2597 |
-0.2830 |
0.8772 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5246 |
6.1715 |
4.9144 |
3.8943 |
2.5404 |
6.9186 |
1.0837 |
1.0845 |
1.0845 |
2.1440 |
2.1440 |
6.4408 |
6.4408 |
2.7762 |
2.7762 |
4.1974 |
4.1974 |
| C2 |
1.5246 |
| 4.8703 |
3.7416 |
2.5332 |
1.5251 |
5.7248 |
2.1668 |
2.1655 |
2.1655 |
1.0864 |
1.0864 |
5.0765 |
5.0765 |
2.1525 |
2.1525 |
2.7782 |
2.7782 |
| C3 |
6.1715 |
4.8703 |
|
1.3888 |
2.3406 |
3.6555 |
1.0803 |
7.0224 |
6.3751 |
6.3751 |
5.0170 |
5.0170 |
1.0877 |
1.0877 |
3.9090 |
3.9090 |
2.6056 |
2.6056 |
| O4 |
4.9144 |
3.7416 |
1.3888 |
|
1.3940 |
2.3740 |
2.0055 |
5.8340 |
5.0750 |
5.0750 |
4.0376 |
4.0376 |
2.0529 |
2.0529 |
2.5956 |
2.5956 |
2.0407 |
2.0407 |
| C5 |
3.8943 |
2.5332 |
2.3406 |
1.3940 |
|
1.5155 |
3.2502 |
4.6937 |
4.2127 |
4.2127 |
2.7600 |
2.7600 |
2.6386 |
2.6386 |
2.1262 |
2.1262 |
1.0897 |
1.0897 |
| C6 |
2.5404 |
1.5251 |
3.6555 |
2.3740 |
1.5155 |
| 4.3786 |
3.4826 |
2.8024 |
2.8024 |
2.1474 |
2.1474 |
4.0227 |
4.0227 |
1.0850 |
1.0850 |
2.1511 |
2.1511 |
| H7 |
6.9186 |
5.7248 |
1.0803 |
2.0055 |
3.2502 |
4.3786 |
| 7.8364 |
7.0383 |
7.0383 |
5.9328 |
5.9328 |
1.7626 |
1.7626 |
4.4834 |
4.4834 |
3.5779 |
3.5779 |
| H8 |
1.0837 |
2.1668 |
7.0224 |
5.8340 |
4.6937 |
3.4826 |
7.8364 |
| 1.7520 |
1.7520 |
2.4798 |
2.4798 |
7.2200 |
7.2200 |
3.7705 |
3.7705 |
4.8702 |
4.8702 |
| H9 |
1.0845 |
2.1655 |
6.3751 |
5.0750 |
4.2127 |
2.8024 |
7.0383 |
1.7520 |
| 1.7514 |
2.5039 |
3.0521 |
6.5803 |
6.8111 |
3.1317 |
2.5995 |
4.7499 |
4.4147 |
| H10 |
1.0845 |
2.1655 |
6.3751 |
5.0750 |
4.2127 |
2.8024 |
7.0383 |
1.7520 |
1.7514 |
| 3.0521 |
2.5039 |
6.8111 |
6.5803 |
2.5995 |
3.1317 |
4.4147 |
4.7499 |
| H11 |
2.1440 |
1.0864 |
5.0170 |
4.0376 |
2.7600 |
2.1474 |
5.9328 |
2.4798 |
2.5039 |
3.0521 |
| 1.7392 |
4.9872 |
5.2859 |
3.0457 |
2.4994 |
3.0990 |
2.5598 |
| H12 |
2.1440 |
1.0864 |
5.0170 |
4.0376 |
2.7600 |
2.1474 |
5.9328 |
2.4798 |
3.0521 |
2.5039 |
1.7392 |
| 5.2859 |
4.9872 |
2.4994 |
3.0457 |
2.5598 |
3.0990 |
| H13 |
6.4408 |
5.0765 |
1.0877 |
2.0529 |
2.6386 |
4.0227 |
1.7626 |
7.2200 |
6.5803 |
6.8111 |
4.9872 |
5.2859 |
| 1.7644 |
4.5214 |
4.1678 |
3.0011 |
2.4313 |
| H14 |
6.4408 |
5.0765 |
1.0877 |
2.0529 |
2.6386 |
4.0227 |
1.7626 |
7.2200 |
6.8111 |
6.5803 |
5.2859 |
4.9872 |
1.7644 |
| 4.1678 |
4.5214 |
2.4313 |
3.0011 |
| H15 |
2.7762 |
2.1525 |
3.9090 |
2.5956 |
2.1262 |
1.0850 |
4.4834 |
3.7705 |
3.1317 |
2.5995 |
3.0457 |
2.4994 |
4.5214 |
4.1678 |
| 1.7417 |
2.4817 |
3.0355 |
| H16 |
2.7762 |
2.1525 |
3.9090 |
2.5956 |
2.1262 |
1.0850 |
4.4834 |
3.7705 |
2.5995 |
3.1317 |
2.4994 |
3.0457 |
4.1678 |
4.5214 |
1.7417 |
| 3.0355 |
2.4817 |
| H17 |
4.1974 |
2.7782 |
2.6056 |
2.0407 |
1.0897 |
2.1511 |
3.5779 |
4.8702 |
4.7499 |
4.4147 |
3.0990 |
2.5598 |
3.0011 |
2.4313 |
2.4817 |
3.0355 |
| 1.7544 |
| H18 |
4.1974 |
2.7782 |
2.6056 |
2.0407 |
1.0897 |
2.1511 |
3.5779 |
4.8702 |
4.4147 |
4.7499 |
2.5598 |
3.0990 |
2.4313 |
3.0011 |
3.0355 |
2.4817 |
1.7544 |
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Maximum atom distance is 7.8364Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.813 |
|
C2 |
C6 |
C5 |
112.839 |
|
C3 |
O4 |
C5 |
114.515 |
|
O4 |
C5 |
C6 |
109.289 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.251 |
|
C1 |
C2 |
H12 |
109.251 |
|
C2 |
C1 |
H8 |
111.218 |
|
C2 |
C1 |
H9 |
111.067 |
|
C2 |
C1 |
H10 |
111.067 |
|
C2 |
C6 |
H15 |
109.966 |
|
C2 |
C6 |
H16 |
109.966 |
|
O4 |
C3 |
H7 |
107.987 |
|
O4 |
C3 |
H13 |
111.408 |
|
O4 |
C3 |
H14 |
111.408 |
|
O4 |
C5 |
H17 |
109.899 |
|
O4 |
C5 |
H18 |
109.899 |
|
C5 |
C6 |
H15 |
108.556 |
|
C5 |
C6 |
H16 |
108.556 |
|
C6 |
C2 |
H11 |
109.484 |
|
C6 |
C2 |
H12 |
109.484 |
|
C6 |
C5 |
H17 |
110.252 |
|
C6 |
C5 |
H18 |
110.252 |
|
H7 |
C3 |
H13 |
108.784 |
|
H7 |
C3 |
H14 |
108.784 |
|
H8 |
C1 |
H9 |
107.813 |
|
H8 |
C1 |
H10 |
107.813 |
|
H9 |
C1 |
H10 |
107.703 |
|
H11 |
C2 |
H12 |
106.351 |
|
H13 |
C3 |
H14 |
108.406 |
|
H15 |
C6 |
H16 |
106.757 |
|
H17 |
C5 |
H18 |
107.228 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.