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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 C4H6O2 (γ–Butyrolactone)
1A C1
1910171554
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N
MP2/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8887 |
-0.0002 |
0.0059 |
|
-0.8886 |
-0.0139 |
0.0038 |
| C2 |
-0.0381 |
1.2162 |
0.1850 |
|
0.0189 |
1.2171 |
0.1821 |
| C3 |
-1.4127 |
0.6704 |
-0.2455 |
|
1.4028 |
0.6915 |
-0.2438 |
| C4 |
-1.2788 |
-0.8205 |
0.1451 |
|
1.2909 |
-0.8003 |
0.1502 |
| O5 |
0.1285 |
-1.1516 |
-0.0534 |
|
-0.1106 |
-1.1536 |
-0.0509 |
| O6 |
2.1109 |
-0.0204 |
-0.0752 |
|
-2.1101 |
-0.0532 |
-0.0803 |
| H7 |
0.3415 |
2.0604 |
-0.4095 |
|
-0.3723 |
2.0539 |
-0.4154 |
| H8 |
-0.0215 |
1.4985 |
1.2527 |
|
-0.0048 |
1.5017 |
1.2491 |
| H9 |
-1.5393 |
0.7659 |
-1.3371 |
|
1.5305 |
0.7863 |
-1.3352 |
| H10 |
-2.2640 |
1.1553 |
0.2600 |
|
2.2453 |
1.1908 |
0.2626 |
| H11 |
-1.8605 |
-1.5073 |
-0.4883 |
|
1.8847 |
-1.4796 |
-0.4801 |
| H12 |
-1.5262 |
-0.9914 |
1.2085 |
|
1.5383 |
-0.9648 |
1.2147 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5397 |
2.4102 |
2.3217 |
1.3810 |
1.2250 |
2.1721 |
2.1515 |
2.8785 |
3.3674 |
3.1739 |
2.8741 |
| C2 |
1.5397 |
|
1.5404 |
2.3852 |
2.3856 |
2.4930 |
1.1001 |
1.1046 |
2.1847 |
2.2280 |
3.3455 |
2.8523 |
| C3 |
2.4102 |
1.5404 |
|
1.5470 |
2.3941 |
3.5947 |
2.2442 |
2.2059 |
1.1030 |
1.1025 |
2.2365 |
2.2110 |
| C4 |
2.3217 |
2.3852 |
1.5470 |
|
1.4593 |
3.4897 |
3.3515 |
2.8611 |
2.1866 |
2.2109 |
1.1006 |
1.1052 |
| O5 |
1.3810 |
2.3856 |
2.3941 |
1.4593 |
| 2.2825 |
3.2387 |
2.9584 |
2.8471 |
3.3383 |
2.0668 |
2.0871 |
| O6 |
1.2250 |
2.4930 |
3.5947 |
3.4897 |
2.2825 |
| 2.7518 |
2.9355 |
3.9413 |
4.5425 |
4.2607 |
3.9773 |
| H7 |
2.1721 |
1.1001 |
2.2442 |
3.3515 |
3.2387 |
2.7518 |
| 1.7917 |
2.4645 |
2.8383 |
4.1933 |
3.9268 |
| H8 |
2.1515 |
1.1046 |
2.2059 |
2.8611 |
2.9584 |
2.9355 |
1.7917 |
| 3.0899 |
2.4763 |
3.9304 |
2.9096 |
| H9 |
2.8785 |
2.1847 |
1.1030 |
2.1866 |
2.8471 |
3.9413 |
2.4645 |
3.0899 |
| 1.7965 |
2.4477 |
3.0933 |
| H10 |
3.3674 |
2.2280 |
1.1025 |
2.2109 |
3.3383 |
4.5425 |
2.8383 |
2.4763 |
1.7965 |
| 2.7951 |
2.4602 |
| H11 |
3.1739 |
3.3455 |
2.2365 |
1.1006 |
2.0668 |
4.2607 |
4.1933 |
3.9304 |
2.4477 |
2.7951 |
| 1.8048 |
| H12 |
2.8741 |
2.8523 |
2.2110 |
1.1052 |
2.0871 |
3.9773 |
3.9268 |
2.9096 |
3.0933 |
2.4602 |
1.8048 |
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Maximum atom distance is 4.5425Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
102.985 |
|
C1 |
O5 |
C4 |
109.622 |
|
C2 |
C1 |
O5 |
109.413 |
|
C2 |
C1 |
O6 |
128.407 |
|
C2 |
C3 |
C4 |
101.167 |
|
C3 |
C4 |
O5 |
105.534 |
|
O5 |
C1 |
O6 |
122.180 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.618 |
|
C1 |
C2 |
H8 |
107.775 |
|
C2 |
C3 |
H9 |
110.383 |
|
C2 |
C3 |
H10 |
113.894 |
|
C3 |
C2 |
H7 |
115.395 |
|
C3 |
C2 |
H8 |
111.973 |
|
C3 |
C4 |
H11 |
114.227 |
|
C3 |
C4 |
H12 |
111.875 |
|
C4 |
C3 |
H9 |
110.075 |
|
C4 |
C3 |
H10 |
112.025 |
|
O5 |
C4 |
H11 |
106.849 |
|
O5 |
C4 |
H12 |
108.162 |
|
H7 |
C2 |
H8 |
108.724 |
|
H9 |
C3 |
H10 |
109.090 |
|
H11 |
C4 |
H12 |
109.814 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.