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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
HF/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.8419 |
2.8982 |
0.0000 |
|
2.9971 |
-0.3541 |
0.0000 |
H2 |
1.7483 |
3.4963 |
0.0000 |
|
3.9012 |
0.2476 |
0.0000 |
H3 |
0.2595 |
3.1523 |
0.8793 |
|
3.0042 |
-0.9895 |
0.8793 |
H4 |
0.2595 |
3.1523 |
-0.8793 |
|
3.0042 |
-0.9895 |
-0.8793 |
C5 |
1.1826 |
1.4208 |
0.0000 |
|
1.7693 |
0.5354 |
0.0000 |
H6 |
1.7816 |
1.1711 |
-0.8778 |
|
1.7729 |
1.1844 |
-0.8778 |
H7 |
1.7816 |
1.1711 |
0.8778 |
|
1.7729 |
1.1844 |
0.8778 |
O8 |
0.0000 |
0.6864 |
0.0000 |
|
0.6321 |
-0.2675 |
0.0000 |
C9 |
0.1702 |
-0.6946 |
0.0000 |
|
-0.5734 |
0.4274 |
0.0000 |
H10 |
0.7410 |
-1.0058 |
-0.8781 |
|
-0.6375 |
1.0743 |
-0.8781 |
H11 |
0.7410 |
-1.0058 |
0.8781 |
|
-0.6375 |
1.0743 |
0.8781 |
C12 |
-1.1940 |
-1.3621 |
0.0000 |
|
-1.7197 |
-0.5688 |
0.0000 |
H13 |
-1.7452 |
-1.0209 |
0.8719 |
|
-1.6203 |
-1.2094 |
0.8719 |
H14 |
-1.7452 |
-1.0209 |
-0.8719 |
|
-1.6203 |
-1.2094 |
-0.8719 |
C15 |
-1.0994 |
-2.8865 |
0.0000 |
|
-3.0867 |
0.1124 |
0.0000 |
H16 |
-0.5713 |
-3.2499 |
-0.8779 |
|
-3.2156 |
0.7404 |
-0.8779 |
H17 |
-0.5713 |
-3.2499 |
0.8779 |
|
-3.2156 |
0.7404 |
0.8779 |
H18 |
-2.0871 |
-3.3359 |
0.0000 |
|
-3.8855 |
-0.6221 |
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 |
|
1.0860 |
1.0849 |
1.0849 |
1.5162 |
2.1532 |
2.1532 |
2.3666 |
3.6551 |
4.0027 |
4.0027 |
4.7217 |
4.7763 |
4.7763 |
6.1017 |
6.3692 |
6.3692 |
6.8879 |
H2 |
1.0860 |
| 1.7630 |
1.7630 |
2.1512 |
2.4855 |
2.4855 |
3.3094 |
4.4782 |
4.6962 |
4.6962 |
5.6798 |
5.7767 |
5.7767 |
6.9892 |
7.1876 |
7.1876 |
7.8351 |
H3 |
1.0849 |
1.7630 |
| 1.7586 |
2.1502 |
3.0544 |
2.4984 |
2.6309 |
3.9471 |
4.5398 |
4.1859 |
4.8234 |
4.6298 |
4.9499 |
6.2519 |
6.6907 |
6.4558 |
6.9553 |
H4 |
1.0849 |
1.7630 |
1.7586 |
| 2.1502 |
2.4984 |
3.0544 |
2.6309 |
3.9471 |
4.1859 |
4.5398 |
4.8234 |
4.9499 |
4.6298 |
6.2519 |
6.4558 |
6.6907 |
6.9553 |
C5 |
1.5162 |
2.1512 |
2.1502 |
2.1502 |
|
1.0917 |
1.0917 |
1.3921 |
2.3452 |
2.6180 |
2.6180 |
3.6596 |
3.9108 |
3.9108 |
4.8744 |
5.0657 |
5.0657 |
5.7721 |
H6 |
2.1532 |
2.4855 |
3.0544 |
2.4984 |
1.0917 |
| 1.7556 |
2.0444 |
2.6169 |
2.4129 |
2.9841 |
4.0052 |
4.5062 |
4.1526 |
5.0532 |
5.0081 |
5.3069 |
6.0043 |
H7 |
2.1532 |
2.4855 |
2.4984 |
3.0544 |
1.0917 |
1.7556 |
| 2.0444 |
2.6169 |
2.9841 |
2.4129 |
4.0052 |
4.1526 |
4.5062 |
5.0532 |
5.3069 |
5.0081 |
6.0043 |
O8 |
2.3666 |
3.3094 |
2.6309 |
2.6309 |
1.3921 |
2.0444 |
2.0444 |
|
1.3914 |
2.0453 |
2.0453 |
2.3710 |
2.5925 |
2.5925 |
3.7381 |
4.0732 |
4.0732 |
4.5315 |
C9 |
3.6551 |
4.4782 |
3.9471 |
3.9471 |
2.3452 |
2.6169 |
2.6169 |
1.3914 |
|
1.0925 |
1.0925 |
1.5187 |
2.1297 |
2.1297 |
2.5329 |
2.8017 |
2.8017 |
3.4744 |
H10 |
4.0027 |
4.6962 |
4.5398 |
4.1859 |
2.6180 |
2.4129 |
2.9841 |
2.0453 |
1.0925 |
| 1.7561 |
2.1545 |
3.0404 |
2.4862 |
2.7739 |
2.5996 |
3.1371 |
3.7681 |
H11 |
4.0027 |
4.6962 |
4.1859 |
4.5398 |
2.6180 |
2.9841 |
2.4129 |
2.0453 |
1.0925 |
1.7561 |
| 2.1545 |
2.4862 |
3.0404 |
2.7739 |
3.1371 |
2.5996 |
3.7681 |
C12 |
4.7217 |
5.6798 |
4.8234 |
4.8234 |
3.6596 |
4.0052 |
4.0052 |
2.3710 |
1.5187 |
2.1545 |
2.1545 |
|
1.0865 |
1.0865 |
1.5273 |
2.1731 |
2.1731 |
2.1665 |
H13 |
4.7763 |
5.7767 |
4.6298 |
4.9499 |
3.9108 |
4.5062 |
4.1526 |
2.5925 |
2.1297 |
3.0404 |
2.4862 |
1.0865 |
| 1.7439 |
2.1582 |
3.0673 |
2.5192 |
2.4973 |
H14 |
4.7763 |
5.7767 |
4.9499 |
4.6298 |
3.9108 |
4.1526 |
4.5062 |
2.5925 |
2.1297 |
2.4862 |
3.0404 |
1.0865 |
1.7439 |
| 2.1582 |
2.5192 |
3.0673 |
2.4973 |
C15 |
6.1017 |
6.9892 |
6.2519 |
6.2519 |
4.8744 |
5.0532 |
5.0532 |
3.7381 |
2.5329 |
2.7739 |
2.7739 |
1.5273 |
2.1582 |
2.1582 |
|
1.0870 |
1.0870 |
1.0852 |
H16 |
6.3692 |
7.1876 |
6.6907 |
6.4558 |
5.0657 |
5.0081 |
5.3069 |
4.0732 |
2.8017 |
2.5996 |
3.1371 |
2.1731 |
3.0673 |
2.5192 |
1.0870 |
| 1.7557 |
1.7538 |
H17 |
6.3692 |
7.1876 |
6.4558 |
6.6907 |
5.0657 |
5.3069 |
5.0081 |
4.0732 |
2.8017 |
3.1371 |
2.5996 |
2.1731 |
2.5192 |
3.0673 |
1.0870 |
1.7557 |
| 1.7538 |
H18 |
6.8879 |
7.8351 |
6.9553 |
6.9553 |
5.7721 |
6.0043 |
6.0043 |
4.5315 |
3.4744 |
3.7681 |
3.7681 |
2.1665 |
2.4973 |
2.4973 |
1.0852 |
1.7538 |
1.7538 |
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Maximum atom distance is 7.8351Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
O8 |
108.858 |
|
C5 |
O8 |
C9 |
114.818 |
O8 |
C9 |
C12 |
109.046 |
|
C9 |
C12 |
C15 |
112.518 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
110.252 |
|
C1 |
C5 |
H7 |
110.252 |
H2 |
C1 |
H3 |
108.607 |
|
H2 |
C1 |
H4 |
108.607 |
H2 |
C1 |
C5 |
110.434 |
|
H3 |
C1 |
H4 |
108.289 |
H3 |
C1 |
C5 |
110.420 |
|
H4 |
C1 |
C5 |
110.420 |
H6 |
C5 |
H7 |
107.045 |
|
H6 |
C5 |
O8 |
110.213 |
H7 |
C5 |
O8 |
110.213 |
|
O8 |
C9 |
H10 |
110.276 |
O8 |
C9 |
H11 |
110.276 |
|
C9 |
C12 |
H13 |
108.526 |
C9 |
C12 |
H14 |
108.526 |
|
H10 |
C9 |
H11 |
106.971 |
H10 |
C9 |
C12 |
110.129 |
|
H11 |
C9 |
C12 |
110.129 |
C12 |
C15 |
H16 |
111.333 |
|
C12 |
C15 |
H17 |
111.333 |
C12 |
C15 |
H18 |
110.915 |
|
H13 |
C12 |
H14 |
106.741 |
H13 |
C12 |
C15 |
110.170 |
|
H14 |
C12 |
C15 |
110.170 |
H16 |
C15 |
H17 |
107.722 |
|
H16 |
C15 |
H18 |
107.682 |
H17 |
C15 |
H18 |
107.682 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.