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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
B3PW91/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0081 |
2.8567 |
0.0000 |
|
2.1554 |
2.1286 |
0.0000 |
| H2 |
1.9583 |
3.3935 |
0.0000 |
|
2.2364 |
3.2170 |
0.0000 |
| H3 |
0.4430 |
3.1556 |
0.8839 |
|
2.6665 |
1.7447 |
0.8839 |
| H4 |
0.4430 |
3.1556 |
-0.8839 |
|
2.6665 |
1.7447 |
-0.8839 |
| C5 |
1.2454 |
1.3648 |
0.0000 |
|
0.7045 |
1.7080 |
0.0000 |
| H6 |
1.8290 |
1.0672 |
-0.8843 |
|
0.1867 |
2.1093 |
-0.8843 |
| H7 |
1.8290 |
1.0672 |
0.8843 |
|
0.1867 |
2.1093 |
0.8843 |
| O8 |
0.0000 |
0.7045 |
0.0000 |
|
0.6375 |
0.3000 |
0.0000 |
| C9 |
0.1189 |
-0.6987 |
0.0000 |
|
-0.6828 |
-0.1900 |
0.0000 |
| H10 |
0.6846 |
-1.0316 |
-0.8846 |
|
-1.2249 |
0.1801 |
-0.8846 |
| H11 |
0.6846 |
-1.0316 |
0.8846 |
|
-1.2249 |
0.1801 |
0.8846 |
| C12 |
-1.2631 |
-1.3170 |
0.0000 |
|
-0.6537 |
-1.7037 |
0.0000 |
| H13 |
-1.8069 |
-0.9541 |
0.8761 |
|
-0.0937 |
-2.0412 |
0.8761 |
| H14 |
-1.8069 |
-0.9541 |
-0.8761 |
|
-0.0937 |
-2.0412 |
-0.8761 |
| C15 |
-1.2164 |
-2.8386 |
0.0000 |
|
-2.0503 |
-2.3094 |
0.0000 |
| H16 |
-0.6968 |
-3.2218 |
-0.8816 |
|
-2.6183 |
-2.0025 |
-0.8816 |
| H17 |
-0.6968 |
-3.2218 |
0.8816 |
|
-2.6183 |
-2.0025 |
0.8816 |
| H18 |
-2.2211 |
-3.2635 |
0.0000 |
|
-2.0069 |
-3.3995 |
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 |
|
1.0914 |
1.0908 |
1.0908 |
1.5106 |
2.1583 |
2.1583 |
2.3765 |
3.6648 |
4.0007 |
4.0007 |
4.7516 |
4.8180 |
4.8180 |
6.1142 |
6.3743 |
6.3743 |
6.9198 |
| H2 |
1.0914 |
| 1.7703 |
1.7703 |
2.1503 |
2.4921 |
2.4921 |
3.3265 |
4.4865 |
4.6890 |
4.6890 |
5.7067 |
5.8177 |
5.8177 |
6.9941 |
7.1825 |
7.1825 |
7.8603 |
| H3 |
1.0908 |
1.7703 |
| 1.7678 |
2.1522 |
3.0674 |
2.5064 |
2.6430 |
3.9676 |
4.5518 |
4.1942 |
4.8679 |
4.6853 |
5.0049 |
6.2821 |
6.7147 |
6.4785 |
7.0060 |
| H4 |
1.0908 |
1.7703 |
1.7678 |
| 2.1522 |
2.5064 |
3.0674 |
2.6430 |
3.9676 |
4.1942 |
4.5518 |
4.8679 |
5.0049 |
4.6853 |
6.2821 |
6.4785 |
6.7147 |
7.0060 |
| C5 |
1.5106 |
2.1503 |
2.1522 |
2.1522 |
|
1.1005 |
1.1005 |
1.4096 |
2.3509 |
2.6153 |
2.6153 |
3.6722 |
3.9321 |
3.9321 |
4.8712 |
5.0583 |
5.0583 |
5.7826 |
| H6 |
2.1583 |
2.4921 |
3.0674 |
2.5064 |
1.1005 |
| 1.7687 |
2.0637 |
2.6124 |
2.3905 |
2.9738 |
4.0034 |
4.5171 |
4.1599 |
5.0310 |
4.9774 |
5.2814 |
5.9950 |
| H7 |
2.1583 |
2.4921 |
2.5064 |
3.0674 |
1.1005 |
1.7687 |
| 2.0637 |
2.6124 |
2.9738 |
2.3905 |
4.0034 |
4.1599 |
4.5171 |
5.0310 |
5.2814 |
4.9774 |
5.9950 |
| O8 |
2.3765 |
3.3265 |
2.6430 |
2.6430 |
1.4096 |
2.0637 |
2.0637 |
|
1.4082 |
2.0653 |
2.0653 |
2.3837 |
2.6045 |
2.6045 |
3.7461 |
4.0840 |
4.0840 |
4.5474 |
| C9 |
3.6648 |
4.4865 |
3.9676 |
3.9676 |
2.3509 |
2.6124 |
2.6124 |
1.4082 |
|
1.1015 |
1.1015 |
1.5141 |
2.1311 |
2.1311 |
2.5223 |
2.7944 |
2.7944 |
3.4719 |
| H10 |
4.0007 |
4.6890 |
4.5518 |
4.1942 |
2.6153 |
2.3905 |
2.9738 |
2.0653 |
1.1015 |
| 1.7692 |
2.1581 |
3.0518 |
2.4927 |
2.7679 |
2.5894 |
3.1344 |
3.7692 |
| H11 |
4.0007 |
4.6890 |
4.1942 |
4.5518 |
2.6153 |
2.9738 |
2.3905 |
2.0653 |
1.1015 |
1.7692 |
| 2.1581 |
2.4927 |
3.0518 |
2.7679 |
3.1344 |
2.5894 |
3.7692 |
| C12 |
4.7516 |
5.7067 |
4.8679 |
4.8679 |
3.6722 |
4.0034 |
4.0034 |
2.3837 |
1.5141 |
2.1581 |
2.1581 |
|
1.0931 |
1.0931 |
1.5223 |
2.1740 |
2.1740 |
2.1695 |
| H13 |
4.8180 |
5.8177 |
4.6853 |
5.0049 |
3.9321 |
4.5171 |
4.1599 |
2.6045 |
2.1311 |
3.0518 |
2.4927 |
1.0931 |
| 1.7522 |
2.1604 |
3.0765 |
2.5249 |
2.5045 |
| H14 |
4.8180 |
5.8177 |
5.0049 |
4.6853 |
3.9321 |
4.1599 |
4.5171 |
2.6045 |
2.1311 |
2.4927 |
3.0518 |
1.0931 |
1.7522 |
| 2.1604 |
2.5249 |
3.0765 |
2.5045 |
| C15 |
6.1142 |
6.9941 |
6.2821 |
6.2821 |
4.8712 |
5.0310 |
5.0310 |
3.7461 |
2.5223 |
2.7679 |
2.7679 |
1.5223 |
2.1604 |
2.1604 |
|
1.0928 |
1.0928 |
1.0909 |
| H16 |
6.3743 |
7.1825 |
6.7147 |
6.4785 |
5.0583 |
4.9774 |
5.2814 |
4.0840 |
2.7944 |
2.5894 |
3.1344 |
2.1740 |
3.0765 |
2.5249 |
1.0928 |
| 1.7632 |
1.7614 |
| H17 |
6.3743 |
7.1825 |
6.4785 |
6.7147 |
5.0583 |
5.2814 |
4.9774 |
4.0840 |
2.7944 |
3.1344 |
2.5894 |
2.1740 |
2.5249 |
3.0765 |
1.0928 |
1.7632 |
| 1.7614 |
| H18 |
6.9198 |
7.8603 |
7.0060 |
7.0060 |
5.7826 |
5.9950 |
5.9950 |
4.5474 |
3.4719 |
3.7692 |
3.7692 |
2.1695 |
2.5045 |
2.5045 |
1.0909 |
1.7614 |
1.7614 |
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Maximum atom distance is 7.8603Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
108.891 |
|
C5 |
O8 |
C9 |
113.087 |
|
O8 |
C9 |
C12 |
109.262 |
|
C9 |
C12 |
C15 |
112.345 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.509 |
|
C1 |
C5 |
H7 |
110.509 |
|
H2 |
C1 |
H3 |
108.433 |
|
H2 |
C1 |
H4 |
108.433 |
|
H2 |
C1 |
C5 |
110.423 |
|
H3 |
C1 |
H4 |
108.251 |
|
H3 |
C1 |
C5 |
110.612 |
|
H4 |
C1 |
C5 |
110.612 |
|
H6 |
C5 |
H7 |
106.944 |
|
H6 |
C5 |
O8 |
109.988 |
|
H7 |
C5 |
O8 |
109.988 |
|
O8 |
C9 |
H10 |
110.153 |
|
O8 |
C9 |
H11 |
110.153 |
|
C9 |
C12 |
H13 |
108.570 |
|
C9 |
C12 |
H14 |
108.570 |
|
H10 |
C9 |
H11 |
106.850 |
|
H10 |
C9 |
C12 |
110.200 |
|
H11 |
C9 |
C12 |
110.200 |
|
C12 |
C15 |
H16 |
111.418 |
|
C12 |
C15 |
H17 |
111.418 |
|
C12 |
C15 |
H18 |
111.167 |
|
H13 |
C12 |
H14 |
106.538 |
|
H13 |
C12 |
C15 |
110.313 |
|
H14 |
C12 |
C15 |
110.313 |
|
H16 |
C15 |
H17 |
107.564 |
|
H16 |
C15 |
H18 |
107.537 |
|
H17 |
C15 |
H18 |
107.537 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.