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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
MP2/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0068 |
2.9379 |
0.0000 |
|
1.8300 |
2.5092 |
0.0000 |
| H2 |
1.9486 |
3.5174 |
0.0000 |
|
1.7649 |
3.6130 |
0.0000 |
| H3 |
0.4230 |
3.2069 |
0.8959 |
|
2.3850 |
2.1851 |
0.8959 |
| H4 |
0.4230 |
3.2069 |
-0.8959 |
|
2.3850 |
2.1851 |
-0.8959 |
| C5 |
1.3096 |
1.4251 |
0.0000 |
|
0.4168 |
1.8900 |
0.0000 |
| H6 |
1.8847 |
1.1273 |
-0.9014 |
|
-0.1569 |
2.1905 |
-0.9014 |
| H7 |
1.8847 |
1.1273 |
0.9014 |
|
-0.1569 |
2.1905 |
0.9014 |
| O8 |
0.0000 |
0.7231 |
0.0000 |
|
0.5925 |
0.4145 |
0.0000 |
| C9 |
0.1353 |
-0.7547 |
0.0000 |
|
-0.6959 |
-0.3218 |
0.0000 |
| H10 |
0.6997 |
-1.0758 |
-0.9022 |
|
-1.2826 |
-0.0435 |
-0.9022 |
| H11 |
0.6997 |
-1.0758 |
0.9022 |
|
-1.2826 |
-0.0435 |
0.9022 |
| C12 |
-1.2895 |
-1.3512 |
0.0000 |
|
-0.3678 |
-1.8312 |
0.0000 |
| H13 |
-1.8256 |
-0.9804 |
0.8925 |
|
0.2433 |
-2.0579 |
0.8925 |
| H14 |
-1.8256 |
-0.9804 |
-0.8925 |
|
0.2433 |
-2.0579 |
-0.8925 |
| C15 |
-1.2563 |
-2.9133 |
0.0000 |
|
-1.6668 |
-2.6996 |
0.0000 |
| H16 |
-0.7332 |
-3.2976 |
-0.8956 |
|
-2.2816 |
-2.4913 |
-0.8956 |
| H17 |
-0.7332 |
-3.2976 |
0.8956 |
|
-2.2816 |
-2.4913 |
0.8956 |
| H18 |
-2.2811 |
-3.3257 |
0.0000 |
|
-1.4171 |
-3.7756 |
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 |
|
1.1057 |
1.1027 |
1.1027 |
1.5428 |
2.2049 |
2.2049 |
2.4329 |
3.7940 |
4.1253 |
4.1253 |
4.8651 |
4.9166 |
4.9166 |
6.2737 |
6.5355 |
6.5355 |
7.0741 |
| H2 |
1.1057 |
| 1.7962 |
1.7962 |
2.1877 |
2.5552 |
2.5552 |
3.4066 |
4.6409 |
4.8447 |
4.8447 |
5.8470 |
5.9390 |
5.9390 |
7.1851 |
7.3783 |
7.3783 |
8.0447 |
| H3 |
1.1027 |
1.7962 |
| 1.7918 |
2.1826 |
3.1131 |
2.5419 |
2.6741 |
4.0717 |
4.6530 |
4.2916 |
4.9508 |
4.7529 |
5.0782 |
6.4093 |
6.8451 |
6.6065 |
7.1266 |
| H4 |
1.1027 |
1.7962 |
1.7918 |
| 2.1826 |
2.5419 |
3.1131 |
2.6741 |
4.0717 |
4.2916 |
4.6530 |
4.9508 |
5.0782 |
4.7529 |
6.4093 |
6.6065 |
6.8451 |
7.1266 |
| C5 |
1.5428 |
2.1877 |
2.1826 |
2.1826 |
|
1.1099 |
1.1099 |
1.4859 |
2.4759 |
2.7277 |
2.7277 |
3.8030 |
4.0513 |
4.0513 |
5.0404 |
5.2230 |
5.2230 |
5.9551 |
| H6 |
2.2049 |
2.5552 |
3.1131 |
2.5419 |
1.1099 |
| 1.8028 |
2.1279 |
2.7230 |
2.5016 |
3.0840 |
4.1269 |
4.6290 |
4.2672 |
5.1967 |
5.1414 |
5.4464 |
6.1640 |
| H7 |
2.2049 |
2.5552 |
2.5419 |
3.1131 |
1.1099 |
1.8028 |
| 2.1279 |
2.7230 |
3.0840 |
2.5016 |
4.1269 |
4.2672 |
4.6290 |
5.1967 |
5.4464 |
5.1414 |
6.1640 |
| O8 |
2.4329 |
3.4066 |
2.6741 |
2.6741 |
1.4859 |
2.1279 |
2.1279 |
|
1.4839 |
2.1306 |
2.1306 |
2.4424 |
2.6517 |
2.6517 |
3.8473 |
4.1840 |
4.1840 |
4.6471 |
| C9 |
3.7940 |
4.6409 |
4.0717 |
4.0717 |
2.4759 |
2.7230 |
2.7230 |
1.4839 |
|
1.1116 |
1.1116 |
1.5446 |
2.1663 |
2.1663 |
2.5683 |
2.8325 |
2.8325 |
3.5283 |
| H10 |
4.1253 |
4.8447 |
4.6530 |
4.2916 |
2.7277 |
2.5016 |
3.0840 |
2.1306 |
1.1116 |
| 1.8044 |
2.2015 |
3.0995 |
2.5271 |
2.8313 |
2.6438 |
3.1972 |
3.8420 |
| H11 |
4.1253 |
4.8447 |
4.2916 |
4.6530 |
2.7277 |
3.0840 |
2.5016 |
2.1306 |
1.1116 |
1.8044 |
| 2.2015 |
2.5271 |
3.0995 |
2.8313 |
3.1972 |
2.6438 |
3.8420 |
| C12 |
4.8651 |
5.8470 |
4.9508 |
4.9508 |
3.8030 |
4.1269 |
4.1269 |
2.4424 |
1.5446 |
2.2015 |
2.2015 |
|
1.1052 |
1.1052 |
1.5625 |
2.2137 |
2.2137 |
2.2095 |
| H13 |
4.9166 |
5.9390 |
4.7529 |
5.0782 |
4.0513 |
4.6290 |
4.2672 |
2.6517 |
2.1663 |
3.0995 |
2.5271 |
1.1052 |
| 1.7850 |
2.2038 |
3.1241 |
2.5618 |
2.5503 |
| H14 |
4.9166 |
5.9390 |
5.0782 |
4.7529 |
4.0513 |
4.2672 |
4.6290 |
2.6517 |
2.1663 |
2.5271 |
3.0995 |
1.1052 |
1.7850 |
| 2.2038 |
2.5618 |
3.1241 |
2.5503 |
| C15 |
6.2737 |
7.1851 |
6.4093 |
6.4093 |
5.0404 |
5.1967 |
5.1967 |
3.8473 |
2.5683 |
2.8313 |
2.8313 |
1.5625 |
2.2038 |
2.2038 |
|
1.1061 |
1.1061 |
1.1046 |
| H16 |
6.5355 |
7.3783 |
6.8451 |
6.6065 |
5.2230 |
5.1414 |
5.4464 |
4.1840 |
2.8325 |
2.6438 |
3.1972 |
2.2137 |
3.1241 |
2.5618 |
1.1061 |
| 1.7912 |
1.7885 |
| H17 |
6.5355 |
7.3783 |
6.6065 |
6.8451 |
5.2230 |
5.4464 |
5.1414 |
4.1840 |
2.8325 |
3.1972 |
2.6438 |
2.2137 |
2.5618 |
3.1241 |
1.1061 |
1.7912 |
| 1.7885 |
| H18 |
7.0741 |
8.0447 |
7.1266 |
7.1266 |
5.9551 |
6.1640 |
6.1640 |
4.6471 |
3.5283 |
3.8420 |
3.8420 |
2.2095 |
2.5503 |
2.5503 |
1.1046 |
1.7885 |
1.7885 |
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Maximum atom distance is 8.0447Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
106.874 |
|
C5 |
O8 |
C9 |
112.962 |
|
O8 |
C9 |
C12 |
107.487 |
|
C9 |
C12 |
C15 |
111.502 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
111.393 |
|
C1 |
C5 |
H7 |
111.393 |
|
H2 |
C1 |
H3 |
108.852 |
|
H2 |
C1 |
H4 |
108.852 |
|
H2 |
C1 |
C5 |
110.287 |
|
H3 |
C1 |
H4 |
108.682 |
|
H3 |
C1 |
C5 |
110.065 |
|
H4 |
C1 |
C5 |
110.065 |
|
H6 |
C5 |
H7 |
108.609 |
|
H6 |
C5 |
O8 |
109.264 |
|
H7 |
C5 |
O8 |
109.264 |
|
O8 |
C9 |
H10 |
109.510 |
|
O8 |
C9 |
H11 |
109.510 |
|
C9 |
C12 |
H13 |
108.538 |
|
C9 |
C12 |
H14 |
108.538 |
|
H10 |
C9 |
H11 |
108.512 |
|
H10 |
C9 |
C12 |
110.902 |
|
H11 |
C9 |
C12 |
110.902 |
|
C12 |
C15 |
H16 |
110.942 |
|
C12 |
C15 |
H17 |
110.942 |
|
C12 |
C15 |
H18 |
110.704 |
|
H13 |
C12 |
H14 |
107.714 |
|
H13 |
C12 |
C15 |
110.223 |
|
H14 |
C12 |
C15 |
110.223 |
|
H16 |
C15 |
H17 |
108.133 |
|
H16 |
C15 |
H18 |
108.000 |
|
H17 |
C15 |
H18 |
108.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.