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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
B2PLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0020 |
0.0200 |
0.0000 |
|
-0.0020 |
0.0200 |
-0.0004 |
| O2 |
-0.4832 |
1.3666 |
0.0000 |
|
-0.4759 |
1.3666 |
-0.0837 |
| C3 |
1.5156 |
0.1407 |
0.0000 |
|
1.4927 |
0.1407 |
0.2627 |
| C4 |
-0.4832 |
-0.7054 |
1.2568 |
|
-0.6937 |
-0.7054 |
1.1540 |
| C5 |
-0.4832 |
-0.7054 |
-1.2568 |
|
-0.2580 |
-0.7054 |
-1.3215 |
| H6 |
-1.4436 |
1.3470 |
0.0000 |
|
-1.4218 |
1.3470 |
-0.2502 |
| H7 |
1.9820 |
-0.8433 |
0.0000 |
|
1.9520 |
-0.8433 |
0.3436 |
| H8 |
1.8467 |
0.6851 |
-0.8827 |
|
1.9718 |
0.6851 |
-0.5492 |
| H9 |
1.8467 |
0.6851 |
0.8827 |
|
1.6657 |
0.6851 |
1.1895 |
| H10 |
-0.0940 |
-1.7224 |
1.3031 |
|
-0.3184 |
-1.7224 |
1.2671 |
| H11 |
-0.0940 |
-1.7224 |
-1.3031 |
|
0.1334 |
-1.7224 |
-1.2997 |
| H12 |
-0.1582 |
-0.1666 |
2.1452 |
|
-0.5276 |
-0.1667 |
2.0853 |
| H13 |
-1.5730 |
-0.7637 |
1.2711 |
|
-1.7695 |
-0.7638 |
0.9792 |
| H14 |
-0.1582 |
-0.1666 |
-2.1452 |
|
0.2161 |
-0.1666 |
-2.1401 |
| H15 |
-1.5730 |
-0.7637 |
-1.2711 |
|
-1.3288 |
-0.7637 |
-1.5246 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4300 |
1.5224 |
1.5288 |
1.5288 |
1.9594 |
2.1637 |
2.1539 |
2.1539 |
2.1777 |
2.1777 |
2.1589 |
2.1675 |
2.1589 |
2.1675 |
| O2 |
1.4300 |
| 2.3448 |
2.4233 |
2.4233 |
0.9607 |
3.3107 |
2.5830 |
2.5830 |
3.3751 |
3.3751 |
2.6567 |
2.7096 |
2.6567 |
2.7096 |
| C3 |
1.5224 |
2.3448 |
| 2.5081 |
2.5081 |
3.1957 |
1.0889 |
1.0886 |
1.0886 |
2.7857 |
2.7857 |
2.7382 |
3.4602 |
2.7382 |
3.4602 |
| C4 |
1.5288 |
2.4233 |
2.5081 |
| 2.5135 |
2.5912 |
2.7705 |
3.4553 |
2.7389 |
1.0899 |
2.7819 |
1.0887 |
1.0915 |
3.4597 |
2.7534 |
| C5 |
1.5288 |
2.4233 |
2.5081 |
2.5135 |
| 2.5912 |
2.7705 |
2.7389 |
3.4553 |
2.7819 |
1.0899 |
3.4597 |
2.7534 |
1.0887 |
1.0915 |
| H6 |
1.9594 |
0.9607 |
3.1957 |
2.5912 |
2.5912 |
| 4.0660 |
3.4704 |
3.4704 |
3.5974 |
3.5974 |
2.9232 |
2.4673 |
2.9232 |
2.4673 |
| H7 |
2.1637 |
3.3107 |
1.0889 |
2.7705 |
2.7705 |
4.0660 |
| 1.7701 |
1.7701 |
2.6040 |
2.6040 |
3.1049 |
3.7763 |
3.1049 |
3.7763 |
| H8 |
2.1539 |
2.5830 |
1.0886 |
3.4553 |
2.7389 |
3.4704 |
1.7701 |
| 1.7654 |
3.7868 |
3.1207 |
3.7300 |
4.2933 |
2.5177 |
3.7342 |
| H9 |
2.1539 |
2.5830 |
1.0886 |
2.7389 |
3.4553 |
3.4704 |
1.7701 |
1.7654 |
| 3.1207 |
3.7868 |
2.5177 |
3.7342 |
3.7300 |
4.2933 |
| H10 |
2.1777 |
3.3751 |
2.7857 |
1.0899 |
2.7819 |
3.5974 |
2.6040 |
3.7868 |
3.1207 |
| 2.6062 |
1.7702 |
1.7628 |
3.7836 |
3.1198 |
| H11 |
2.1777 |
3.3751 |
2.7857 |
2.7819 |
1.0899 |
3.5974 |
2.6040 |
3.1207 |
3.7868 |
2.6062 |
| 3.7836 |
3.1198 |
1.7702 |
1.7628 |
| H12 |
2.1589 |
2.6567 |
2.7382 |
1.0887 |
3.4597 |
2.9232 |
3.1049 |
3.7300 |
2.5177 |
1.7702 |
3.7836 |
| 1.7670 |
4.2904 |
3.7456 |
| H13 |
2.1675 |
2.7096 |
3.4602 |
1.0915 |
2.7534 |
2.4673 |
3.7763 |
4.2933 |
3.7342 |
1.7628 |
3.1198 |
1.7670 |
| 3.7456 |
2.5423 |
| H14 |
2.1589 |
2.6567 |
2.7382 |
3.4597 |
1.0887 |
2.9232 |
3.1049 |
2.5177 |
3.7300 |
3.7836 |
1.7702 |
4.2904 |
3.7456 |
| 1.7670 |
| H15 |
2.1675 |
2.7096 |
3.4602 |
2.7534 |
1.0915 |
2.4673 |
3.7763 |
3.7342 |
4.2933 |
3.1198 |
1.7628 |
3.7456 |
2.5423 |
1.7670 |
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Maximum atom distance is 4.2933Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C5 |
C1 |
C9 |
138.898 |
|
C5 |
C1 |
C13 |
94.729 |
|
C5 |
C1 |
O15 |
28.141 |
|
C9 |
C1 |
C13 |
119.566 |
|
C9 |
C1 |
O15 |
166.929 |
|
C13 |
C1 |
O15 |
71.812 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H2 |
33.693 |
|
C1 |
C5 |
H3 |
34.633 |
|
C1 |
C5 |
H4 |
34.706 |
|
C1 |
C9 |
H6 |
30.782 |
|
C1 |
C9 |
H7 |
66.087 |
|
C1 |
C9 |
H8 |
65.807 |
|
C1 |
C13 |
H10 |
66.370 |
|
C1 |
C13 |
H11 |
44.242 |
|
C1 |
C13 |
H12 |
65.642 |
|
C1 |
O15 |
H14 |
65.642 |
|
H2 |
C5 |
H3 |
56.750 |
|
H2 |
C5 |
H4 |
58.761 |
|
H3 |
C5 |
H4 |
59.928 |
|
H6 |
C9 |
H7 |
96.334 |
|
H6 |
C9 |
H8 |
75.265 |
|
H7 |
C9 |
H8 |
60.089 |
|
H10 |
C13 |
H11 |
56.641 |
|
H10 |
C13 |
H12 |
60.198 |
|
H11 |
C13 |
H12 |
97.608 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.