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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
B3LYP/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0104 |
-0.0000 |
0.0236 |
|
-0.0174 |
0.0000 |
-0.0190 |
| H2 |
-1.7414 |
-1.2896 |
-0.3156 |
|
1.7515 |
1.2881 |
-0.2608 |
| H3 |
-0.2010 |
-2.1768 |
-0.1117 |
|
0.2280 |
2.1766 |
0.0411 |
| H4 |
-0.5544 |
-1.3243 |
-1.6475 |
|
1.0554 |
1.3235 |
1.3819 |
| C5 |
-0.6598 |
-1.2740 |
-0.5490 |
|
0.8023 |
1.2734 |
0.3078 |
| H6 |
1.9984 |
-0.8940 |
0.1705 |
|
-1.9465 |
0.8956 |
0.4806 |
| H7 |
1.9992 |
0.8924 |
0.1705 |
|
-1.9487 |
-0.8908 |
0.4809 |
| H8 |
1.7138 |
-0.0007 |
-1.3569 |
|
-1.1870 |
0.0018 |
1.8356 |
| C9 |
1.5248 |
-0.0006 |
-0.2700 |
|
-1.3572 |
0.0018 |
0.7456 |
| H10 |
-0.1993 |
2.1770 |
-0.1115 |
|
0.2228 |
-2.1771 |
0.0417 |
| H11 |
-1.7404 |
1.2910 |
-0.3156 |
|
1.7484 |
-1.2925 |
-0.2602 |
| H12 |
-0.5532 |
1.3249 |
-1.6474 |
|
1.0521 |
-1.3257 |
1.3824 |
| C13 |
-0.6588 |
1.2745 |
-0.5490 |
|
0.7992 |
-1.2752 |
0.3083 |
| H14 |
-1.0403 |
0.0003 |
1.6974 |
|
0.4398 |
-0.0008 |
-1.9417 |
| O15 |
-0.0914 |
-0.0000 |
1.4742 |
|
-0.3872 |
0.0002 |
-1.4254 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
| C1 |
| 2.2016 |
2.1912 |
2.2057 |
1.5492 |
2.1847 |
2.1847 |
2.1926 |
1.5426 |
2.1912 |
2.2016 |
2.2057 |
1.5492 |
1.9763 |
1.4542 |
| H2 |
2.2016 |
| 1.7893 |
1.7844 |
1.1066 |
3.7920 |
4.3576 |
3.8320 |
3.5117 |
3.7996 |
2.5806 |
3.1657 |
2.7931 |
2.4914 |
2.7548 |
| H3 |
2.1912 |
1.7893 |
| 1.7917 |
1.1031 |
2.5618 |
3.7868 |
3.1547 |
2.7820 |
4.3538 |
3.7996 |
3.8399 |
3.5089 |
2.9525 |
2.6955 |
| H4 |
2.2057 |
1.7844 |
1.7917 |
|
1.1046 |
3.1635 |
3.8392 |
2.6422 |
2.8236 |
3.8398 |
3.1655 |
2.6492 |
2.8234 |
3.6303 |
3.4225 |
| C5 |
1.5492 |
1.1066 |
1.1031 |
1.1046 |
| 2.7800 |
3.5044 |
2.8121 |
2.5440 |
3.5089 |
2.7931 |
2.8235 |
2.5485 |
2.6106 |
2.4576 |
| H6 |
2.1847 |
3.7920 |
2.5618 |
3.1635 |
2.7800 |
| 1.7864 |
1.7922 |
1.1029 |
3.7868 |
4.3576 |
3.8392 |
3.5044 |
3.5164 |
2.6203 |
| H7 |
2.1847 |
4.3576 |
3.7868 |
3.8392 |
3.5044 |
1.7864 |
| 1.7922 |
1.1029 |
2.5618 |
3.7920 |
3.1633 |
2.7800 |
3.5165 |
2.6204 |
| H8 |
2.1926 |
3.8320 |
3.1547 |
2.6422 |
2.8121 |
1.7922 |
1.7922 |
|
1.1033 |
3.1549 |
3.8320 |
2.6422 |
2.8122 |
4.1127 |
3.3577 |
| C9 |
1.5426 |
3.5117 |
2.7820 |
2.8236 |
2.5440 |
1.1029 |
1.1029 |
1.1033 |
| 2.7820 |
3.5117 |
2.8236 |
2.5440 |
3.2328 |
2.3779 |
| H10 |
2.1912 |
3.7996 |
4.3538 |
3.8398 |
3.5089 |
3.7868 |
2.5618 |
3.1549 |
2.7820 |
| 1.7893 |
1.7917 |
1.1031 |
2.9525 |
2.6955 |
| H11 |
2.2016 |
2.5806 |
3.7996 |
3.1655 |
2.7931 |
4.3576 |
3.7920 |
3.8320 |
3.5117 |
1.7893 |
| 1.7845 |
1.1066 |
2.4916 |
2.7549 |
| H12 |
2.2057 |
3.1657 |
3.8399 |
2.6492 |
2.8235 |
3.8392 |
3.1633 |
2.6422 |
2.8236 |
1.7917 |
1.7845 |
|
1.1046 |
3.6304 |
3.4225 |
| C13 |
1.5492 |
2.7931 |
3.5089 |
2.8234 |
2.5485 |
3.5044 |
2.7800 |
2.8122 |
2.5440 |
1.1031 |
1.1066 |
1.1046 |
| 2.6106 |
2.4576 |
| H14 |
1.9763 |
2.4914 |
2.9525 |
3.6303 |
2.6106 |
3.5164 |
3.5165 |
4.1127 |
3.2328 |
2.9525 |
2.4916 |
3.6304 |
2.6106 |
|
0.9749 |
| O15 |
1.4542 |
2.7548 |
2.6955 |
3.4225 |
2.4576 |
2.6203 |
2.6204 |
3.3577 |
2.3779 |
2.6955 |
2.7549 |
3.4225 |
2.4576 |
0.9749 |
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Maximum atom distance is 4.3576Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
110.735 |
|
C5 |
C1 |
C13 |
110.675 |
|
C5 |
C1 |
O15 |
109.781 |
|
C9 |
C1 |
C13 |
110.735 |
|
C9 |
C1 |
O15 |
104.984 |
|
C13 |
C1 |
O15 |
109.782 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
110.882 |
|
C1 |
C5 |
H3 |
110.276 |
|
C1 |
C5 |
H4 |
111.328 |
|
C1 |
C9 |
H6 |
110.235 |
|
C1 |
C9 |
H7 |
110.235 |
|
C1 |
C9 |
H8 |
110.834 |
|
C1 |
C13 |
H10 |
110.277 |
|
C1 |
C13 |
H11 |
110.884 |
|
C1 |
C13 |
H12 |
111.330 |
|
C1 |
O15 |
H14 |
107.245 |
|
H2 |
C5 |
H3 |
108.141 |
|
H2 |
C5 |
H4 |
107.604 |
|
H3 |
C5 |
H4 |
108.497 |
|
H6 |
C9 |
H7 |
108.158 |
|
H6 |
C9 |
H8 |
108.654 |
|
H7 |
C9 |
H8 |
108.656 |
|
H10 |
C13 |
H11 |
108.139 |
|
H10 |
C13 |
H12 |
108.494 |
|
H11 |
C13 |
H12 |
107.604 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.