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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 C1
1910171554
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 INChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N
B1B95/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0055 |
-0.0000 |
0.0133 |
|
-0.0078 |
0.0000 |
0.0121 |
| H2 |
1.7409 |
1.2705 |
-0.2184 |
|
1.7524 |
-1.2704 |
0.0870 |
| H3 |
0.2052 |
2.1489 |
-0.0996 |
|
0.2195 |
-2.1489 |
-0.0624 |
| H4 |
0.6416 |
1.3080 |
-1.6010 |
|
0.9097 |
-1.3080 |
-1.4654 |
| C5 |
0.6850 |
1.2572 |
-0.5096 |
|
0.7631 |
-1.2572 |
-0.3830 |
| H6 |
-1.9719 |
0.8849 |
0.0604 |
|
-1.9524 |
-0.8850 |
-0.2826 |
| H7 |
-1.9717 |
-0.8853 |
0.0604 |
|
-1.9523 |
0.8852 |
-0.2827 |
| H8 |
-1.6130 |
-0.0001 |
-1.4364 |
|
-1.3393 |
0.0000 |
-1.6945 |
| C9 |
-1.4821 |
-0.0001 |
-0.3518 |
|
-1.3985 |
0.0001 |
-0.6036 |
| H10 |
0.2056 |
-2.1488 |
-0.0996 |
|
0.2197 |
2.1489 |
-0.0624 |
| H11 |
1.7411 |
-1.2702 |
-0.2185 |
|
1.7526 |
1.2703 |
0.0870 |
| H12 |
0.6418 |
-1.3079 |
-1.6011 |
|
0.9098 |
1.3079 |
-1.4654 |
| C13 |
0.6852 |
-1.2571 |
-0.5096 |
|
0.7632 |
1.2571 |
-0.3830 |
| H14 |
0.9377 |
0.0000 |
1.7346 |
|
0.6225 |
-0.0000 |
1.8710 |
| O15 |
0.0184 |
-0.0000 |
1.4456 |
|
-0.2328 |
-0.0000 |
1.4269 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.1721 |
2.1621 |
2.1762 |
1.5267 |
2.1568 |
2.1568 |
2.1647 |
1.5210 |
2.1621 |
2.1721 |
2.1762 |
1.5267 |
1.9628 |
1.4325 |
| H2 |
2.1721 |
| 1.7731 |
1.7668 |
1.0954 |
3.7431 |
4.3022 |
3.7877 |
3.4670 |
3.7501 |
2.5407 |
3.1254 |
2.7546 |
2.4645 |
2.7112 |
| H3 |
2.1621 |
1.7731 |
| 1.7754 |
1.0924 |
2.5225 |
3.7378 |
3.1163 |
2.7439 |
4.2977 |
3.7501 |
3.7940 |
3.4640 |
2.9186 |
2.6534 |
| H4 |
2.1762 |
1.7668 |
1.7754 |
|
1.0935 |
3.1256 |
3.7947 |
2.6118 |
2.7896 |
3.7940 |
3.1253 |
2.6159 |
2.7880 |
3.5952 |
3.3736 |
| C5 |
1.5267 |
1.0954 |
1.0924 |
1.0935 |
| 2.7427 |
3.4602 |
2.7786 |
2.5104 |
3.4639 |
2.7546 |
2.7880 |
2.5143 |
2.5847 |
2.4182 |
| H6 |
2.1568 |
3.7431 |
2.5225 |
3.1256 |
2.7427 |
| 1.7702 |
1.7756 |
1.0923 |
3.7378 |
4.3022 |
3.7947 |
3.4602 |
3.4715 |
2.5813 |
| H7 |
2.1568 |
4.3022 |
3.7378 |
3.7947 |
3.4602 |
1.7702 |
| 1.7756 |
1.0923 |
2.5225 |
3.7431 |
3.1256 |
2.7427 |
3.4716 |
2.5813 |
| H8 |
2.1647 |
3.7877 |
3.1163 |
2.6118 |
2.7786 |
1.7756 |
1.7756 |
|
1.0925 |
3.1164 |
3.7877 |
2.6118 |
2.7787 |
4.0696 |
3.3117 |
| C9 |
1.5210 |
3.4670 |
2.7439 |
2.7896 |
2.5104 |
1.0923 |
1.0923 |
1.0925 |
| 2.7439 |
3.4670 |
2.7895 |
2.5104 |
3.1951 |
2.3414 |
| H10 |
2.1621 |
3.7501 |
4.2977 |
3.7940 |
3.4639 |
3.7378 |
2.5225 |
3.1164 |
2.7439 |
| 1.7731 |
1.7754 |
1.0924 |
2.9186 |
2.6533 |
| H11 |
2.1721 |
2.5407 |
3.7501 |
3.1253 |
2.7546 |
4.3022 |
3.7431 |
3.7877 |
3.4670 |
1.7731 |
| 1.7668 |
1.0954 |
2.4645 |
2.7112 |
| H12 |
2.1762 |
3.1254 |
3.7940 |
2.6159 |
2.7880 |
3.7947 |
3.1256 |
2.6118 |
2.7895 |
1.7754 |
1.7668 |
|
1.0935 |
3.5952 |
3.3736 |
| C13 |
1.5267 |
2.7546 |
3.4640 |
2.7880 |
2.5143 |
3.4602 |
2.7427 |
2.7787 |
2.5104 |
1.0924 |
1.0954 |
1.0935 |
| 2.5847 |
2.4182 |
| H14 |
1.9628 |
2.4645 |
2.9186 |
3.5952 |
2.5847 |
3.4715 |
3.4716 |
4.0696 |
3.1951 |
2.9186 |
2.4645 |
3.5952 |
2.5847 |
|
0.9637 |
| O15 |
1.4325 |
2.7112 |
2.6534 |
3.3736 |
2.4182 |
2.5813 |
2.5813 |
3.3117 |
2.3414 |
2.6533 |
2.7112 |
3.3736 |
2.4182 |
0.9637 |
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Maximum atom distance is 4.3022Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
110.912 |
|
C5 |
C1 |
C13 |
110.860 |
|
C5 |
C1 |
O15 |
109.566 |
|
C9 |
C1 |
C13 |
110.913 |
|
C9 |
C1 |
O15 |
104.845 |
|
C13 |
C1 |
O15 |
109.567 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.793 |
|
C1 |
C5 |
H3 |
110.181 |
|
C1 |
C5 |
H4 |
111.232 |
|
C1 |
C9 |
H6 |
110.160 |
|
C1 |
C9 |
H7 |
110.160 |
|
C1 |
C9 |
H8 |
110.774 |
|
C1 |
C13 |
H10 |
110.180 |
|
C1 |
C13 |
H11 |
110.793 |
|
C1 |
C13 |
H12 |
111.232 |
|
C1 |
O15 |
H14 |
108.408 |
|
H2 |
C5 |
H3 |
108.279 |
|
H2 |
C5 |
H4 |
107.640 |
|
H3 |
C5 |
H4 |
108.617 |
|
H6 |
C9 |
H7 |
108.251 |
|
H6 |
C9 |
H8 |
108.718 |
|
H7 |
C9 |
H8 |
108.717 |
|
H10 |
C13 |
H11 |
108.280 |
|
H10 |
C13 |
H12 |
108.617 |
|
H11 |
C13 |
H12 |
107.640 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.