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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
B97D3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0564 |
2.8632 |
0.0000 |
|
2.1199 |
2.1954 |
0.0000 |
| H2 |
2.0220 |
3.3821 |
0.0000 |
|
2.1678 |
3.2906 |
0.0000 |
| H3 |
0.4957 |
3.1732 |
0.8882 |
|
2.6427 |
1.8250 |
0.8882 |
| H4 |
0.4957 |
3.1732 |
-0.8882 |
|
2.6427 |
1.8250 |
-0.8882 |
| C5 |
1.2707 |
1.3598 |
0.0000 |
|
0.6727 |
1.7353 |
0.0000 |
| H6 |
1.8496 |
1.0508 |
-0.8896 |
|
0.1429 |
2.1225 |
-0.8896 |
| H7 |
1.8496 |
1.0508 |
0.8896 |
|
0.1429 |
2.1225 |
0.8896 |
| O8 |
0.0000 |
0.7139 |
0.0000 |
|
0.6430 |
0.3101 |
0.0000 |
| C9 |
0.1060 |
-0.7062 |
0.0000 |
|
-0.6821 |
-0.2113 |
0.0000 |
| H10 |
0.6689 |
-1.0452 |
-0.8899 |
|
-1.2320 |
0.1484 |
-0.8899 |
| H11 |
0.6689 |
-1.0452 |
0.8899 |
|
-1.2320 |
0.1484 |
0.8899 |
| C12 |
-1.2896 |
-1.3125 |
0.0000 |
|
-0.6219 |
-1.7317 |
0.0000 |
| H13 |
-1.8311 |
-0.9459 |
0.8811 |
|
-0.0565 |
-2.0602 |
0.8811 |
| H14 |
-1.8311 |
-0.9459 |
-0.8811 |
|
-0.0565 |
-2.0602 |
-0.8811 |
| C15 |
-1.2528 |
-2.8437 |
0.0000 |
|
-2.0170 |
-2.3639 |
0.0000 |
| H16 |
-0.7334 |
-3.2305 |
-0.8857 |
|
-2.5911 |
-2.0641 |
-0.8857 |
| H17 |
-0.7334 |
-3.2305 |
0.8857 |
|
-2.5911 |
-2.0641 |
0.8857 |
| H18 |
-2.2655 |
-3.2613 |
0.0000 |
|
-1.9532 |
-3.4574 |
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 |
|
1.0963 |
1.0951 |
1.0951 |
1.5187 |
2.1692 |
2.1692 |
2.3949 |
3.6937 |
4.0272 |
4.0272 |
4.7896 |
4.8604 |
4.8604 |
6.1564 |
6.4126 |
6.4126 |
6.9674 |
| H2 |
1.0963 |
| 1.7783 |
1.7783 |
2.1574 |
2.5012 |
2.5012 |
3.3479 |
4.5150 |
4.7143 |
4.7143 |
5.7451 |
5.8613 |
5.8613 |
7.0346 |
7.2183 |
7.2183 |
7.9069 |
| H3 |
1.0951 |
1.7783 |
| 1.7764 |
2.1629 |
3.0818 |
2.5174 |
2.6613 |
3.9987 |
4.5811 |
4.2219 |
4.9089 |
4.7308 |
5.0508 |
6.3284 |
6.7575 |
6.5206 |
7.0580 |
| H4 |
1.0951 |
1.7783 |
1.7764 |
| 2.1629 |
2.5174 |
3.0818 |
2.6613 |
3.9987 |
4.2219 |
4.5811 |
4.9089 |
5.0508 |
4.7308 |
6.3284 |
6.5206 |
6.7575 |
7.0580 |
| C5 |
1.5187 |
2.1574 |
2.1629 |
2.1629 |
|
1.1054 |
1.1054 |
1.4254 |
2.3716 |
2.6340 |
2.6340 |
3.7008 |
3.9640 |
3.9640 |
4.9028 |
5.0864 |
5.0864 |
5.8189 |
| H6 |
2.1692 |
2.5012 |
3.0818 |
2.5174 |
1.1054 |
| 1.7792 |
2.0799 |
2.6303 |
2.4057 |
2.9924 |
4.0288 |
4.5464 |
4.1874 |
5.0581 |
5.0002 |
5.3060 |
6.0266 |
| H7 |
2.1692 |
2.5012 |
2.5174 |
3.0818 |
1.1054 |
1.7792 |
| 2.0799 |
2.6303 |
2.9924 |
2.4057 |
4.0288 |
4.1874 |
4.5464 |
5.0581 |
5.3060 |
5.0002 |
6.0266 |
| O8 |
2.3949 |
3.3479 |
2.6613 |
2.6613 |
1.4254 |
2.0799 |
2.0799 |
|
1.4240 |
2.0818 |
2.0818 |
2.4020 |
2.6238 |
2.6238 |
3.7718 |
4.1086 |
4.1086 |
4.5755 |
| C9 |
3.6937 |
4.5150 |
3.9987 |
3.9987 |
2.3716 |
2.6303 |
2.6303 |
1.4240 |
|
1.1062 |
1.1062 |
1.5216 |
2.1416 |
2.1416 |
2.5329 |
2.8039 |
2.8039 |
3.4861 |
| H10 |
4.0272 |
4.7143 |
4.5811 |
4.2219 |
2.6340 |
2.4057 |
2.9924 |
2.0818 |
1.1062 |
| 1.7799 |
2.1677 |
3.0653 |
2.5020 |
2.7784 |
2.5965 |
3.1456 |
3.7833 |
| H11 |
4.0272 |
4.7143 |
4.2219 |
4.5811 |
2.6340 |
2.9924 |
2.4057 |
2.0818 |
1.1062 |
1.7799 |
| 2.1677 |
2.5020 |
3.0653 |
2.7784 |
3.1456 |
2.5965 |
3.7833 |
| C12 |
4.7896 |
5.7451 |
4.9089 |
4.9089 |
3.7008 |
4.0288 |
4.0288 |
2.4020 |
1.5216 |
2.1677 |
2.1677 |
|
1.0972 |
1.0972 |
1.5316 |
2.1846 |
2.1846 |
2.1795 |
| H13 |
4.8604 |
5.8613 |
4.7308 |
5.0508 |
3.9640 |
4.5464 |
4.1874 |
2.6238 |
2.1416 |
3.0653 |
2.5020 |
1.0972 |
| 1.7621 |
2.1708 |
3.0896 |
2.5346 |
2.5151 |
| H14 |
4.8604 |
5.8613 |
5.0508 |
4.7308 |
3.9640 |
4.1874 |
4.5464 |
2.6238 |
2.1416 |
2.5020 |
3.0653 |
1.0972 |
1.7621 |
| 2.1708 |
2.5346 |
3.0896 |
2.5151 |
| C15 |
6.1564 |
7.0346 |
6.3284 |
6.3284 |
4.9028 |
5.0581 |
5.0581 |
3.7718 |
2.5329 |
2.7784 |
2.7784 |
1.5316 |
2.1708 |
2.1708 |
|
1.0972 |
1.0972 |
1.0954 |
| H16 |
6.4126 |
7.2183 |
6.7575 |
6.5206 |
5.0864 |
5.0002 |
5.3060 |
4.1086 |
2.8039 |
2.5965 |
3.1456 |
2.1846 |
3.0896 |
2.5346 |
1.0972 |
| 1.7715 |
1.7700 |
| H17 |
6.4126 |
7.2183 |
6.5206 |
6.7575 |
5.0864 |
5.3060 |
5.0002 |
4.1086 |
2.8039 |
3.1456 |
2.5965 |
2.1846 |
2.5346 |
3.0896 |
1.0972 |
1.7715 |
| 1.7700 |
| H18 |
6.9674 |
7.9069 |
7.0580 |
7.0580 |
5.8189 |
6.0266 |
6.0266 |
4.5755 |
3.4861 |
3.7833 |
3.7833 |
2.1795 |
2.5151 |
2.5151 |
1.0954 |
1.7700 |
1.7700 |
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Maximum atom distance is 7.9069Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
108.829 |
|
C5 |
O8 |
C9 |
112.672 |
|
O8 |
C9 |
C12 |
109.214 |
|
C9 |
C12 |
C15 |
112.110 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.522 |
|
C1 |
C5 |
H7 |
110.522 |
|
H2 |
C1 |
H3 |
108.484 |
|
H2 |
C1 |
H4 |
108.484 |
|
H2 |
C1 |
C5 |
110.139 |
|
H3 |
C1 |
H4 |
108.392 |
|
H3 |
C1 |
C5 |
110.637 |
|
H4 |
C1 |
C5 |
110.637 |
|
H6 |
C5 |
H7 |
107.177 |
|
H6 |
C5 |
O8 |
109.891 |
|
H7 |
C5 |
O8 |
109.891 |
|
O8 |
C9 |
H10 |
110.093 |
|
O8 |
C9 |
H11 |
110.093 |
|
C9 |
C12 |
H13 |
108.634 |
|
C9 |
C12 |
H14 |
108.634 |
|
H10 |
C9 |
H11 |
107.118 |
|
H10 |
C9 |
C12 |
110.152 |
|
H11 |
C9 |
C12 |
110.152 |
|
C12 |
C15 |
H16 |
111.331 |
|
C12 |
C15 |
H17 |
111.331 |
|
C12 |
C15 |
H18 |
111.035 |
|
H13 |
C12 |
H14 |
106.831 |
|
H13 |
C12 |
C15 |
110.234 |
|
H14 |
C12 |
C15 |
110.234 |
|
H16 |
C15 |
H17 |
107.656 |
|
H16 |
C15 |
H18 |
107.653 |
|
H17 |
C15 |
H18 |
107.653 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.