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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
B1B95/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4743 |
2.7632 |
0.0000 |
|
1.4576 |
2.7720 |
0.0000 |
| C2 |
1.4232 |
1.2426 |
0.0000 |
|
0.2283 |
1.8755 |
0.0000 |
| C3 |
-1.5419 |
-2.6072 |
0.0000 |
|
-1.2906 |
-2.7403 |
0.0000 |
| O4 |
-1.4034 |
-1.2129 |
0.0000 |
|
-0.2149 |
-1.8424 |
0.0000 |
| C5 |
-0.0562 |
-0.8088 |
0.0000 |
|
-0.6376 |
-0.5009 |
0.0000 |
| C6 |
0.0000 |
0.7018 |
0.0000 |
|
0.5806 |
0.3943 |
0.0000 |
| H7 |
-2.6076 |
-2.8313 |
0.0000 |
|
-0.8772 |
-3.7479 |
0.0000 |
| H8 |
2.5021 |
3.1300 |
0.0000 |
|
1.1837 |
3.8284 |
0.0000 |
| H9 |
0.9746 |
3.1724 |
0.8810 |
|
2.0769 |
2.5885 |
0.8810 |
| H10 |
0.9746 |
3.1724 |
-0.8810 |
|
2.0769 |
2.5885 |
-0.8810 |
| H11 |
1.9583 |
0.8589 |
0.8750 |
|
-0.3897 |
2.1026 |
0.8750 |
| H12 |
1.9583 |
0.8589 |
-0.8750 |
|
-0.3897 |
2.1026 |
-0.8750 |
| H13 |
-1.0841 |
-3.0605 |
0.8902 |
|
-1.9228 |
-2.6163 |
0.8902 |
| H14 |
-1.0841 |
-3.0605 |
-0.8902 |
|
-1.9228 |
-2.6163 |
-0.8902 |
| H15 |
-0.5416 |
1.0683 |
-0.8770 |
|
1.1880 |
0.1522 |
-0.8770 |
| H16 |
-0.5416 |
1.0683 |
0.8770 |
|
1.1880 |
0.1522 |
0.8770 |
| H17 |
0.4608 |
-1.2114 |
-0.8857 |
|
-1.2610 |
-0.2994 |
-0.8857 |
| H18 |
0.4608 |
-1.2114 |
0.8857 |
|
-1.2610 |
-0.2994 |
0.8857 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5215 |
6.1594 |
4.9082 |
3.8861 |
2.5343 |
6.9253 |
1.0913 |
1.0924 |
1.0924 |
2.1509 |
2.1509 |
6.4229 |
6.4229 |
2.7759 |
2.7759 |
4.1963 |
4.1963 |
| C2 |
1.5215 |
| 4.8593 |
3.7443 |
2.5292 |
1.5225 |
5.7310 |
2.1741 |
2.1684 |
2.1684 |
1.0951 |
1.0951 |
5.0592 |
5.0592 |
2.1587 |
2.1587 |
2.7807 |
2.7807 |
| C3 |
6.1594 |
4.8593 |
|
1.4011 |
2.3327 |
3.6506 |
1.0891 |
7.0192 |
6.3649 |
6.3649 |
5.0031 |
5.0031 |
1.0989 |
1.0989 |
3.9088 |
3.9088 |
2.5968 |
2.5968 |
| O4 |
4.9082 |
3.7443 |
1.4011 |
|
1.4066 |
2.3740 |
2.0172 |
5.8408 |
5.0658 |
5.0658 |
4.0447 |
4.0447 |
2.0756 |
2.0756 |
2.5915 |
2.5915 |
2.0639 |
2.0639 |
| C5 |
3.8861 |
2.5292 |
2.3327 |
1.4066 |
|
1.5117 |
3.2558 |
4.6968 |
4.2058 |
4.2058 |
2.7578 |
2.7578 |
2.6305 |
2.6305 |
2.1279 |
2.1279 |
1.1017 |
1.1017 |
| C6 |
2.5343 |
1.5225 |
3.6506 |
2.3740 |
1.5117 |
| 4.3912 |
3.4867 |
2.7982 |
2.7982 |
2.1507 |
2.1507 |
4.0153 |
4.0153 |
1.0939 |
1.0939 |
2.1580 |
2.1580 |
| H7 |
6.9253 |
5.7310 |
1.0891 |
2.0172 |
3.2558 |
4.3912 |
| 7.8516 |
7.0465 |
7.0465 |
5.9356 |
5.9356 |
1.7794 |
1.7794 |
4.4994 |
4.4994 |
3.5810 |
3.5810 |
| H8 |
1.0913 |
2.1741 |
7.0192 |
5.8408 |
4.6968 |
3.4867 |
7.8516 |
| 1.7639 |
1.7639 |
2.4939 |
2.4939 |
7.2095 |
7.2095 |
3.7794 |
3.7794 |
4.8785 |
4.8785 |
| H9 |
1.0924 |
2.1684 |
6.3649 |
5.0658 |
4.2058 |
2.7982 |
7.0465 |
1.7639 |
| 1.7620 |
2.5140 |
3.0666 |
6.5641 |
6.7989 |
3.1331 |
2.5935 |
4.7542 |
4.4138 |
| H10 |
1.0924 |
2.1684 |
6.3649 |
5.0658 |
4.2058 |
2.7982 |
7.0465 |
1.7639 |
1.7620 |
| 3.0666 |
2.5140 |
6.7989 |
6.5641 |
2.5935 |
3.1331 |
4.4138 |
4.7542 |
| H11 |
2.1509 |
1.0951 |
5.0031 |
4.0447 |
2.7578 |
2.1507 |
5.9356 |
2.4939 |
2.5140 |
3.0666 |
| 1.7501 |
4.9617 |
5.2664 |
3.0599 |
2.5086 |
3.1030 |
2.5551 |
| H12 |
2.1509 |
1.0951 |
5.0031 |
4.0447 |
2.7578 |
2.1507 |
5.9356 |
2.4939 |
3.0666 |
2.5140 |
1.7501 |
| 5.2664 |
4.9617 |
2.5086 |
3.0599 |
2.5551 |
3.1030 |
| H13 |
6.4229 |
5.0592 |
1.0989 |
2.0756 |
2.6305 |
4.0153 |
1.7794 |
7.2095 |
6.5641 |
6.7989 |
4.9617 |
5.2664 |
| 1.7805 |
4.5238 |
4.1643 |
2.9933 |
2.4096 |
| H14 |
6.4229 |
5.0592 |
1.0989 |
2.0756 |
2.6305 |
4.0153 |
1.7794 |
7.2095 |
6.7989 |
6.5641 |
5.2664 |
4.9617 |
1.7805 |
| 4.1643 |
4.5238 |
2.4096 |
2.9933 |
| H15 |
2.7759 |
2.1587 |
3.9088 |
2.5915 |
2.1279 |
1.0939 |
4.4994 |
3.7794 |
3.1331 |
2.5935 |
3.0599 |
2.5086 |
4.5238 |
4.1643 |
| 1.7540 |
2.4903 |
3.0510 |
| H16 |
2.7759 |
2.1587 |
3.9088 |
2.5915 |
2.1279 |
1.0939 |
4.4994 |
3.7794 |
2.5935 |
3.1331 |
2.5086 |
3.0599 |
4.1643 |
4.5238 |
1.7540 |
| 3.0510 |
2.4903 |
| H17 |
4.1963 |
2.7807 |
2.5968 |
2.0639 |
1.1017 |
2.1580 |
3.5810 |
4.8785 |
4.7542 |
4.4138 |
3.1030 |
2.5551 |
2.9933 |
2.4096 |
2.4903 |
3.0510 |
| 1.7714 |
| H18 |
4.1963 |
2.7807 |
2.5968 |
2.0639 |
1.1017 |
2.1580 |
3.5810 |
4.8785 |
4.4138 |
4.7542 |
2.5551 |
3.1030 |
2.4096 |
2.9933 |
3.0510 |
2.4903 |
1.7714 |
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Maximum atom distance is 7.8516Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
112.728 |
|
C2 |
C6 |
C5 |
112.934 |
|
C3 |
O4 |
C5 |
112.366 |
|
O4 |
C5 |
C6 |
108.825 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.496 |
|
C1 |
C2 |
H12 |
109.496 |
|
C2 |
C1 |
H8 |
111.569 |
|
C2 |
C1 |
H9 |
111.043 |
|
C2 |
C1 |
H10 |
111.043 |
|
C2 |
C6 |
H15 |
110.108 |
|
C2 |
C6 |
H16 |
110.108 |
|
O4 |
C3 |
H7 |
107.546 |
|
O4 |
C3 |
H13 |
111.677 |
|
O4 |
C3 |
H14 |
111.677 |
|
O4 |
C5 |
H17 |
110.151 |
|
O4 |
C5 |
H18 |
110.151 |
|
C5 |
C6 |
H15 |
108.443 |
|
C5 |
C6 |
H16 |
108.443 |
|
C6 |
C2 |
H11 |
109.411 |
|
C6 |
C2 |
H12 |
109.411 |
|
C6 |
C5 |
H17 |
110.346 |
|
C6 |
C5 |
H18 |
110.346 |
|
H7 |
C3 |
H13 |
108.830 |
|
H7 |
C3 |
H14 |
108.830 |
|
H8 |
C1 |
H9 |
107.752 |
|
H8 |
C1 |
H10 |
107.752 |
|
H9 |
C1 |
H10 |
107.501 |
|
H11 |
C2 |
H12 |
106.080 |
|
H13 |
C3 |
H14 |
108.212 |
|
H15 |
C6 |
H16 |
106.583 |
|
H17 |
C5 |
H18 |
107.013 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.