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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 (Propane, 1-ethoxy-)
1A' CS
1910171554
InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3 INChIKey=NVJUHMXYKCUMQA-UHFFFAOYSA-N
B1B95/CEP-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.4838 |
-2.6677 |
0.0000 |
|
-1.7846 |
-2.4765 |
0.0000 |
H2 |
-2.5226 |
-3.0363 |
0.0000 |
|
-1.6769 |
-3.5736 |
0.0000 |
H3 |
-0.9710 |
-3.0582 |
0.8928 |
|
-2.3560 |
-2.1782 |
0.8928 |
H4 |
-0.9710 |
-3.0582 |
-0.8928 |
|
-2.3560 |
-2.1782 |
-0.8928 |
C5 |
-1.4580 |
-1.1362 |
0.0000 |
|
-0.4092 |
-1.8026 |
0.0000 |
H6 |
-1.9858 |
-0.7395 |
-0.8930 |
|
0.1742 |
-2.1119 |
-0.8930 |
H7 |
-1.9858 |
-0.7395 |
0.8930 |
|
0.1742 |
-2.1119 |
0.8930 |
O8 |
-0.1077 |
-0.7078 |
0.0000 |
|
-0.5950 |
-0.3982 |
0.0000 |
C9 |
0.0000 |
0.7038 |
0.0000 |
|
0.6371 |
0.2990 |
0.0000 |
H10 |
-0.5065 |
1.1295 |
-0.8933 |
|
1.2377 |
0.0213 |
-0.8933 |
H11 |
-0.5065 |
1.1295 |
0.8933 |
|
1.2377 |
0.0213 |
0.8933 |
C12 |
1.4815 |
1.0933 |
0.0000 |
|
0.3604 |
1.8057 |
0.0000 |
H13 |
1.9622 |
0.6474 |
0.8856 |
|
-0.2475 |
2.0513 |
0.8856 |
H14 |
1.9622 |
0.6474 |
-0.8856 |
|
-0.2475 |
2.0513 |
-0.8856 |
C15 |
1.6670 |
2.6212 |
0.0000 |
|
1.6647 |
2.6227 |
0.0000 |
H16 |
1.2055 |
3.0811 |
-0.8902 |
|
2.2771 |
2.4002 |
-0.8902 |
H17 |
1.2055 |
3.0811 |
0.8902 |
|
2.2771 |
2.4002 |
0.8902 |
H18 |
2.7347 |
2.8916 |
0.0000 |
|
1.4559 |
3.7041 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
O8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
H17 |
H18 |
C1 |
|
1.1023 |
1.1011 |
1.1011 |
1.5317 |
2.1834 |
2.1834 |
2.3947 |
3.6835 |
4.0213 |
4.0213 |
4.7894 |
4.8629 |
4.8629 |
6.1562 |
6.4088 |
6.4088 |
6.9786 |
H2 |
1.1023 |
| 1.7903 |
1.7903 |
2.1780 |
2.5220 |
2.5220 |
3.3546 |
4.5113 |
4.7134 |
4.7134 |
5.7521 |
5.8708 |
5.8708 |
7.0398 |
7.2189 |
7.2189 |
7.9233 |
H3 |
1.1011 |
1.7903 |
| 1.7855 |
2.1745 |
3.0976 |
2.5311 |
2.6583 |
3.9865 |
4.5763 |
4.2133 |
4.9038 |
4.7260 |
5.0495 |
6.3254 |
6.7533 |
6.5137 |
7.0660 |
H4 |
1.1011 |
1.7903 |
1.7855 |
| 2.1745 |
2.5311 |
3.0976 |
2.6583 |
3.9865 |
4.2133 |
4.5763 |
4.9038 |
5.0495 |
4.7260 |
6.3254 |
6.5137 |
6.7533 |
7.0660 |
C5 |
1.5317 |
2.1780 |
2.1745 |
2.1745 |
|
1.1106 |
1.1106 |
1.4166 |
2.3476 |
2.6146 |
2.6146 |
3.6894 |
3.9576 |
3.9576 |
4.8871 |
5.0668 |
5.0668 |
5.8139 |
H6 |
2.1834 |
2.5220 |
3.0976 |
2.5311 |
1.1106 |
| 1.7861 |
2.0799 |
2.6123 |
2.3835 |
2.9786 |
4.0223 |
4.5468 |
4.1845 |
5.0433 |
4.9781 |
5.2878 |
6.0221 |
H7 |
2.1834 |
2.5220 |
2.5311 |
3.0976 |
1.1106 |
1.7861 |
| 2.0799 |
2.6123 |
2.9786 |
2.3835 |
4.0223 |
4.1845 |
4.5468 |
5.0433 |
5.2878 |
4.9781 |
6.0221 |
O8 |
2.3947 |
3.3546 |
2.6583 |
2.6583 |
1.4166 |
2.0799 |
2.0799 |
|
1.4157 |
2.0815 |
2.0815 |
2.4020 |
2.6278 |
2.6278 |
3.7725 |
4.1076 |
4.1076 |
4.5864 |
C9 |
3.6835 |
4.5113 |
3.9865 |
3.9865 |
2.3476 |
2.6123 |
2.6123 |
1.4157 |
|
1.1116 |
1.1116 |
1.5319 |
2.1535 |
2.1535 |
2.5407 |
2.8102 |
2.8102 |
3.5021 |
H10 |
4.0213 |
4.7134 |
4.5763 |
4.2133 |
2.6146 |
2.3835 |
2.9786 |
2.0815 |
1.1116 |
| 1.7865 |
2.1798 |
3.0808 |
2.5153 |
2.7834 |
2.5961 |
3.1497 |
3.7959 |
H11 |
4.0213 |
4.7134 |
4.2133 |
4.5763 |
2.6146 |
2.9786 |
2.3835 |
2.0815 |
1.1116 |
1.7865 |
| 2.1798 |
2.5153 |
3.0808 |
2.7834 |
3.1497 |
2.5961 |
3.7959 |
C12 |
4.7894 |
5.7521 |
4.9038 |
4.9038 |
3.6894 |
4.0223 |
4.0223 |
2.4020 |
1.5319 |
2.1798 |
2.1798 |
|
1.1019 |
1.1019 |
1.5391 |
2.1954 |
2.1954 |
2.1918 |
H13 |
4.8629 |
5.8708 |
4.7260 |
5.0495 |
3.9576 |
4.5468 |
4.1845 |
2.6278 |
2.1535 |
3.0808 |
2.5153 |
1.1019 |
| 1.7713 |
2.1834 |
3.1063 |
2.5486 |
2.5333 |
H14 |
4.8629 |
5.8708 |
5.0495 |
4.7260 |
3.9576 |
4.1845 |
4.5468 |
2.6278 |
2.1535 |
2.5153 |
3.0808 |
1.1019 |
1.7713 |
| 2.1834 |
2.5486 |
3.1063 |
2.5333 |
C15 |
6.1562 |
7.0398 |
6.3254 |
6.3254 |
4.8871 |
5.0433 |
5.0433 |
3.7725 |
2.5407 |
2.7834 |
2.7834 |
1.5391 |
2.1834 |
2.1834 |
|
1.1032 |
1.1032 |
1.1014 |
H16 |
6.4088 |
7.2189 |
6.7533 |
6.5137 |
5.0668 |
4.9781 |
5.2878 |
4.1076 |
2.8102 |
2.5961 |
3.1497 |
2.1954 |
3.1063 |
2.5486 |
1.1032 |
| 1.7804 |
1.7796 |
H17 |
6.4088 |
7.2189 |
6.5137 |
6.7533 |
5.0668 |
5.2878 |
4.9781 |
4.1076 |
2.8102 |
3.1497 |
2.5961 |
2.1954 |
2.5486 |
3.1063 |
1.1032 |
1.7804 |
| 1.7796 |
H18 |
6.9786 |
7.9233 |
7.0660 |
7.0660 |
5.8139 |
6.0221 |
6.0221 |
4.5864 |
3.5021 |
3.7959 |
3.7959 |
2.1918 |
2.5333 |
2.5333 |
1.1014 |
1.7796 |
1.7796 |
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Maximum atom distance is 7.9233Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
O8 |
108.566 |
|
C5 |
O8 |
C9 |
111.964 |
O8 |
C9 |
C12 |
109.092 |
|
C9 |
C12 |
C15 |
111.652 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
110.434 |
|
C1 |
C5 |
H7 |
110.434 |
H2 |
C1 |
H3 |
108.681 |
|
H2 |
C1 |
H4 |
108.681 |
H2 |
C1 |
C5 |
110.499 |
|
H3 |
C1 |
H4 |
108.340 |
H3 |
C1 |
C5 |
110.291 |
|
H4 |
C1 |
C5 |
110.291 |
H6 |
C5 |
H7 |
107.046 |
|
H6 |
C5 |
O8 |
110.181 |
H7 |
C5 |
O8 |
110.181 |
|
O8 |
C9 |
H10 |
110.313 |
O8 |
C9 |
H11 |
110.313 |
|
C9 |
C12 |
H13 |
108.598 |
C9 |
C12 |
H14 |
108.598 |
|
H10 |
C9 |
H11 |
106.945 |
H10 |
C9 |
C12 |
110.081 |
|
H11 |
C9 |
C12 |
110.081 |
C12 |
C15 |
H16 |
111.312 |
|
C12 |
C15 |
H17 |
111.312 |
C12 |
C15 |
H18 |
111.137 |
|
H13 |
C12 |
H14 |
106.975 |
H13 |
C12 |
C15 |
110.437 |
|
H14 |
C12 |
C15 |
110.437 |
H16 |
C15 |
H17 |
107.595 |
|
H16 |
C15 |
H18 |
107.649 |
H17 |
C15 |
H18 |
107.649 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.