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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
TPSSh/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0015 |
0.0181 |
0.0000 |
|
0.0012 |
-0.0008 |
0.0181 |
O2 |
-0.4861 |
1.3715 |
0.0000 |
|
0.4145 |
-0.2540 |
1.3715 |
C3 |
1.5245 |
0.1464 |
0.0000 |
|
-1.2998 |
0.7967 |
0.1464 |
C4 |
-0.4861 |
-0.7102 |
1.2655 |
|
-0.2468 |
-1.3330 |
-0.7102 |
C5 |
-0.4861 |
-0.7102 |
-1.2655 |
|
1.0758 |
0.8249 |
-0.7102 |
H6 |
-1.4540 |
1.3617 |
0.0000 |
|
1.2397 |
-0.7598 |
1.3617 |
H7 |
1.9962 |
-0.8414 |
0.0000 |
|
-1.7020 |
1.0432 |
-0.8414 |
H8 |
1.8567 |
0.6945 |
-0.8871 |
|
-1.1195 |
1.7266 |
0.6945 |
H9 |
1.8567 |
0.6945 |
0.8871 |
|
-2.0466 |
0.2139 |
0.6945 |
H10 |
-0.0938 |
-1.7321 |
1.3127 |
|
-0.6060 |
-1.1682 |
-1.7321 |
H11 |
-0.0938 |
-1.7321 |
-1.3127 |
|
0.7659 |
1.0702 |
-1.7321 |
H12 |
-0.1602 |
-0.1689 |
2.1592 |
|
-0.9917 |
-1.9247 |
-0.1689 |
H13 |
-1.5817 |
-0.7722 |
1.2816 |
|
0.6788 |
-1.9193 |
-0.7722 |
H14 |
-0.1602 |
-0.1689 |
-2.1592 |
|
1.2650 |
1.7572 |
-0.1689 |
H15 |
-1.5817 |
-0.7722 |
-1.2816 |
|
2.0183 |
0.2661 |
-0.7722 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
|
1.4376 |
1.5314 |
1.5384 |
1.5384 |
1.9787 |
2.1748 |
2.1673 |
2.1673 |
2.1897 |
2.1897 |
2.1731 |
2.1827 |
2.1731 |
2.1827 |
O2 |
1.4376 |
| 2.3545 |
2.4362 |
2.4362 |
0.9680 |
3.3255 |
2.5950 |
2.5950 |
3.3925 |
3.3925 |
2.6723 |
2.7273 |
2.6723 |
2.7273 |
C3 |
1.5314 |
2.3545 |
| 2.5255 |
2.5255 |
3.2170 |
1.0946 |
1.0944 |
1.0944 |
2.8054 |
2.8054 |
2.7568 |
3.4835 |
2.7568 |
3.4835 |
C4 |
1.5384 |
2.4362 |
2.5255 |
| 2.5310 |
2.6136 |
2.7894 |
3.4779 |
2.7577 |
1.0956 |
2.8009 |
1.0945 |
1.0974 |
3.4825 |
2.7734 |
C5 |
1.5384 |
2.4362 |
2.5255 |
2.5310 |
| 2.6136 |
2.7894 |
2.7577 |
3.4779 |
2.8009 |
1.0956 |
3.4825 |
2.7734 |
1.0945 |
1.0974 |
H6 |
1.9787 |
0.9680 |
3.2170 |
2.6136 |
2.6136 |
| 4.0936 |
3.4919 |
3.4919 |
3.6256 |
3.6256 |
2.9460 |
2.4925 |
2.9460 |
2.4925 |
H7 |
2.1748 |
3.3255 |
1.0946 |
2.7894 |
2.7894 |
4.0936 |
| 1.7791 |
1.7791 |
2.6238 |
2.6238 |
3.1249 |
3.8012 |
3.1249 |
3.8012 |
H8 |
2.1673 |
2.5950 |
1.0944 |
3.4779 |
2.7577 |
3.4919 |
1.7791 |
| 1.7742 |
3.8120 |
3.1422 |
3.7541 |
4.3217 |
2.5361 |
3.7589 |
H9 |
2.1673 |
2.5950 |
1.0944 |
2.7577 |
3.4779 |
3.4919 |
1.7791 |
1.7742 |
| 3.1422 |
3.8120 |
2.5361 |
3.7589 |
3.7541 |
4.3217 |
H10 |
2.1897 |
3.3925 |
2.8054 |
1.0956 |
2.8009 |
3.6256 |
2.6238 |
3.8120 |
3.1422 |
| 2.6254 |
1.7789 |
1.7710 |
3.8082 |
3.1410 |
H11 |
2.1897 |
3.3925 |
2.8054 |
2.8009 |
1.0956 |
3.6256 |
2.6238 |
3.1422 |
3.8120 |
2.6254 |
| 3.8082 |
3.1410 |
1.7789 |
1.7710 |
H12 |
2.1731 |
2.6723 |
2.7568 |
1.0945 |
3.4825 |
2.9460 |
3.1249 |
3.7541 |
2.5361 |
1.7789 |
3.8082 |
| 1.7762 |
4.3184 |
3.7715 |
H13 |
2.1827 |
2.7273 |
3.4835 |
1.0974 |
2.7734 |
2.4925 |
3.8012 |
4.3217 |
3.7589 |
1.7710 |
3.1410 |
1.7762 |
| 3.7715 |
2.5632 |
H14 |
2.1731 |
2.6723 |
2.7568 |
3.4825 |
1.0945 |
2.9460 |
3.1249 |
2.5361 |
3.7541 |
3.8082 |
1.7789 |
4.3184 |
3.7715 |
| 1.7762 |
H15 |
2.1827 |
2.7273 |
3.4835 |
2.7734 |
1.0974 |
2.4925 |
3.8012 |
3.7589 |
4.3217 |
3.1410 |
1.7710 |
3.7715 |
2.5632 |
1.7762 |
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Maximum atom distance is 4.3217Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C5 |
C1 |
C9 |
138.984 |
|
C5 |
C1 |
C13 |
94.790 |
C5 |
C1 |
O15 |
28.057 |
|
C9 |
C1 |
C13 |
119.562 |
C9 |
C1 |
O15 |
166.915 |
|
C13 |
C1 |
O15 |
71.912 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H2 |
33.714 |
|
C1 |
C5 |
H3 |
34.556 |
C1 |
C5 |
H4 |
34.656 |
|
C1 |
C9 |
H6 |
30.991 |
C1 |
C9 |
H7 |
66.031 |
|
C1 |
C9 |
H8 |
65.839 |
C1 |
C13 |
H10 |
66.313 |
|
C1 |
C13 |
H11 |
44.169 |
C1 |
C13 |
H12 |
65.652 |
|
C1 |
O15 |
H14 |
65.652 |
H2 |
C5 |
H3 |
56.626 |
|
H2 |
C5 |
H4 |
58.704 |
H3 |
C5 |
H4 |
59.927 |
|
H6 |
C9 |
H7 |
96.468 |
H6 |
C9 |
H8 |
75.283 |
|
H7 |
C9 |
H8 |
60.091 |
H10 |
C13 |
H11 |
56.690 |
|
H10 |
C13 |
H12 |
60.201 |
H11 |
C13 |
H12 |
97.631 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.