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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 C4H10O (Ethanol, 1,1-dimethyl-)
1A' CS
1910171554
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 INChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N
HSEh1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0001 |
0.0159 |
0.0000 |
|
0.0077 |
0.0000 |
0.0139 |
| O2 |
-0.4841 |
1.3628 |
0.0000 |
|
0.2281 |
0.0000 |
1.4281 |
| C3 |
1.5167 |
0.1452 |
0.0000 |
|
1.4008 |
0.0000 |
-0.5993 |
| C4 |
-0.4841 |
-0.7038 |
1.2578 |
|
-0.7622 |
1.2578 |
-0.3857 |
| C5 |
-0.4841 |
-0.7038 |
-1.2578 |
|
-0.7622 |
-1.2578 |
-0.3857 |
| H6 |
-1.4475 |
1.3403 |
0.0000 |
|
-0.6283 |
0.0000 |
1.8700 |
| H7 |
1.9912 |
-0.8408 |
0.0000 |
|
1.3448 |
0.0000 |
-1.6922 |
| H8 |
1.8489 |
0.6939 |
-0.8863 |
|
1.9553 |
-0.8863 |
-0.2770 |
| H9 |
1.8489 |
0.6939 |
0.8863 |
|
1.9553 |
0.8863 |
-0.2770 |
| H10 |
-0.0888 |
-1.7239 |
1.3084 |
|
-0.9040 |
1.3084 |
-1.4705 |
| H11 |
-0.0888 |
-1.7239 |
-1.3084 |
|
-0.9040 |
-1.3084 |
-1.4705 |
| H12 |
-0.1623 |
-0.1608 |
2.1515 |
|
-0.2195 |
2.1515 |
-0.0634 |
| H13 |
-1.5790 |
-0.7709 |
1.2727 |
|
-1.7553 |
1.2727 |
0.0800 |
| H14 |
-0.1623 |
-0.1608 |
-2.1515 |
|
-0.2195 |
-2.1515 |
-0.0634 |
| H15 |
-1.5790 |
-0.7709 |
-1.2727 |
|
-1.7553 |
-1.2727 |
0.0800 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4313 |
1.5221 |
1.5279 |
1.5279 |
1.9620 |
2.1676 |
2.1594 |
2.1594 |
2.1787 |
2.1787 |
2.1649 |
2.1754 |
2.1649 |
2.1754 |
| O2 |
1.4313 |
| 2.3422 |
2.4193 |
2.4193 |
0.9637 |
3.3141 |
2.5838 |
2.5838 |
3.3758 |
3.3758 |
2.6560 |
2.7150 |
2.6560 |
2.7150 |
| C3 |
1.5221 |
2.3422 |
| 2.5112 |
2.5112 |
3.1961 |
1.0943 |
1.0940 |
1.0940 |
2.7898 |
2.7898 |
2.7462 |
3.4702 |
2.7462 |
3.4702 |
| C4 |
1.5279 |
2.4193 |
2.5112 |
| 2.5155 |
2.5862 |
2.7799 |
3.4631 |
2.7449 |
1.0952 |
2.7896 |
1.0942 |
1.0970 |
3.4672 |
2.7580 |
| C5 |
1.5279 |
2.4193 |
2.5112 |
2.5155 |
| 2.5862 |
2.7799 |
2.7449 |
3.4631 |
2.7896 |
1.0952 |
3.4672 |
2.7580 |
1.0942 |
1.0970 |
| H6 |
1.9620 |
0.9637 |
3.1961 |
2.5862 |
2.5862 |
| 4.0721 |
3.4742 |
3.4742 |
3.5982 |
3.5982 |
2.9213 |
2.4686 |
2.9213 |
2.4686 |
| H7 |
2.1676 |
3.3141 |
1.0943 |
2.7799 |
2.7799 |
4.0721 |
| 1.7779 |
1.7779 |
2.6112 |
2.6112 |
3.1192 |
3.7909 |
3.1192 |
3.7909 |
| H8 |
2.1594 |
2.5838 |
1.0940 |
3.4631 |
2.7449 |
3.4742 |
1.7779 |
| 1.7726 |
3.7970 |
3.1271 |
3.7422 |
4.3078 |
2.5251 |
3.7477 |
| H9 |
2.1594 |
2.5838 |
1.0940 |
2.7449 |
3.4631 |
3.4742 |
1.7779 |
1.7726 |
| 3.1271 |
3.7970 |
2.5251 |
3.7477 |
3.7422 |
4.3078 |
| H10 |
2.1787 |
3.3758 |
2.7898 |
1.0952 |
2.7896 |
3.5982 |
2.6112 |
3.7970 |
3.1271 |
| 2.6167 |
1.7775 |
1.7692 |
3.7973 |
3.1290 |
| H11 |
2.1787 |
3.3758 |
2.7898 |
2.7896 |
1.0952 |
3.5982 |
2.6112 |
3.1271 |
3.7970 |
2.6167 |
| 3.7973 |
3.1290 |
1.7775 |
1.7692 |
| H12 |
2.1649 |
2.6560 |
2.7462 |
1.0942 |
3.4672 |
2.9213 |
3.1192 |
3.7422 |
2.5251 |
1.7775 |
3.7973 |
| 1.7752 |
4.3031 |
3.7556 |
| H13 |
2.1754 |
2.7150 |
3.4702 |
1.0970 |
2.7580 |
2.4686 |
3.7909 |
4.3078 |
3.7477 |
1.7692 |
3.1290 |
1.7752 |
| 3.7556 |
2.5454 |
| H14 |
2.1649 |
2.6560 |
2.7462 |
3.4672 |
1.0942 |
2.9213 |
3.1192 |
2.5251 |
3.7422 |
3.7973 |
1.7775 |
4.3031 |
3.7556 |
| 1.7752 |
| H15 |
2.1754 |
2.7150 |
3.4702 |
2.7580 |
1.0970 |
2.4686 |
3.7909 |
3.7477 |
4.3078 |
3.1290 |
1.7692 |
3.7556 |
2.5454 |
1.7752 |
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Maximum atom distance is 4.3078Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
139.209 |
|
C5 |
C1 |
C13 |
94.656 |
|
C5 |
C1 |
O15 |
28.110 |
|
C9 |
C1 |
C13 |
119.662 |
|
C9 |
C1 |
O15 |
167.195 |
|
C13 |
C1 |
O15 |
71.612 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
33.864 |
|
C1 |
C5 |
H3 |
34.503 |
|
C1 |
C5 |
H4 |
34.593 |
|
C1 |
C9 |
H6 |
30.836 |
|
C1 |
C9 |
H7 |
65.980 |
|
C1 |
C9 |
H8 |
65.768 |
|
C1 |
C13 |
H10 |
66.123 |
|
C1 |
C13 |
H11 |
44.100 |
|
C1 |
C13 |
H12 |
65.547 |
|
C1 |
O15 |
H14 |
65.547 |
|
H2 |
C5 |
H3 |
56.688 |
|
H2 |
C5 |
H4 |
58.675 |
|
H3 |
C5 |
H4 |
59.943 |
|
H6 |
C9 |
H7 |
96.280 |
|
H6 |
C9 |
H8 |
75.220 |
|
H7 |
C9 |
H8 |
60.099 |
|
H10 |
C13 |
H11 |
56.732 |
|
H10 |
C13 |
H12 |
60.199 |
|
H11 |
C13 |
H12 |
97.642 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.