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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
mPW1PW91/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8821 |
-0.0023 |
0.0027 |
|
-0.8820 |
-0.0171 |
0.0002 |
| C2 |
-0.0273 |
1.2000 |
0.1679 |
|
0.0067 |
1.2007 |
0.1649 |
| C3 |
-1.3963 |
0.6633 |
-0.2203 |
|
1.3856 |
0.6862 |
-0.2179 |
| C4 |
-1.2591 |
-0.8153 |
0.1309 |
|
1.2723 |
-0.7938 |
0.1365 |
| O5 |
0.1272 |
-1.1265 |
-0.0482 |
|
-0.1081 |
-1.1285 |
-0.0457 |
| O6 |
2.0723 |
-0.0280 |
-0.0698 |
|
-2.0713 |
-0.0629 |
-0.0757 |
| H7 |
0.3360 |
2.0306 |
-0.4324 |
|
-0.3688 |
2.0236 |
-0.4385 |
| H8 |
0.0157 |
1.5042 |
1.2172 |
|
-0.0445 |
1.5067 |
1.2133 |
| H9 |
-1.5595 |
0.7808 |
-1.2926 |
|
1.5500 |
0.8037 |
-1.2900 |
| H10 |
-2.2241 |
1.1379 |
0.3038 |
|
2.2037 |
1.1759 |
0.3074 |
| H11 |
-1.8340 |
-1.4792 |
-0.5115 |
|
1.8600 |
-1.4494 |
-0.5024 |
| H12 |
-1.5265 |
-1.0130 |
1.1722 |
|
1.5398 |
-0.9843 |
1.1792 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5166 |
2.3841 |
2.2940 |
1.3551 |
1.1926 |
2.1494 |
2.1202 |
2.8728 |
3.3226 |
3.1341 |
2.8619 |
| C2 |
1.5166 |
|
1.5207 |
2.3623 |
2.3416 |
2.4439 |
1.0873 |
1.0933 |
2.1578 |
2.2018 |
3.3020 |
2.8554 |
| C3 |
2.3841 |
1.5207 |
|
1.5260 |
2.3567 |
3.5400 |
2.2170 |
2.1833 |
1.0910 |
1.0887 |
2.2061 |
2.1832 |
| C4 |
2.2940 |
2.3623 |
1.5260 |
|
1.4321 |
3.4291 |
3.3107 |
2.8610 |
2.1597 |
2.1855 |
1.0879 |
1.0932 |
| O5 |
1.3551 |
2.3416 |
2.3567 |
1.4321 |
| 2.2340 |
3.1872 |
2.9212 |
2.8339 |
3.2833 |
2.0458 |
2.0584 |
| O6 |
1.1926 |
2.4439 |
3.5400 |
3.4291 |
2.2340 |
| 2.7173 |
2.8694 |
3.9166 |
4.4674 |
4.1905 |
3.9324 |
| H7 |
2.1494 |
1.0873 |
2.2170 |
3.3107 |
3.1872 |
2.7173 |
| 1.7609 |
2.4280 |
2.8094 |
4.1272 |
3.9124 |
| H8 |
2.1202 |
1.0933 |
2.1833 |
2.8610 |
2.9212 |
2.8694 |
1.7609 |
| 3.0501 |
2.4464 |
3.9127 |
2.9523 |
| H9 |
2.8728 |
2.1578 |
1.0910 |
2.1597 |
2.8339 |
3.9166 |
2.4280 |
3.0501 |
| 1.7657 |
2.4069 |
3.0486 |
| H10 |
3.3226 |
2.2018 |
1.0887 |
2.1855 |
3.2833 |
4.4674 |
2.8094 |
2.4464 |
1.7657 |
| 2.7688 |
2.4223 |
| H11 |
3.1341 |
3.3020 |
2.2061 |
1.0879 |
2.0458 |
4.1905 |
4.1272 |
3.9127 |
2.4069 |
2.7688 |
| 1.7739 |
| H12 |
2.8619 |
2.8554 |
2.1832 |
1.0932 |
2.0584 |
3.9324 |
3.9124 |
2.9523 |
3.0486 |
2.4223 |
1.7739 |
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Maximum atom distance is 4.4674Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.431 |
|
C1 |
O5 |
C4 |
110.759 |
|
C2 |
C1 |
O5 |
109.126 |
|
C2 |
C1 |
O6 |
128.471 |
|
C2 |
C3 |
C4 |
101.675 |
|
C3 |
C4 |
O5 |
105.588 |
|
O5 |
C1 |
O6 |
122.401 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.185 |
|
C1 |
C2 |
H8 |
107.545 |
|
C2 |
C3 |
H9 |
110.339 |
|
C2 |
C3 |
H10 |
114.065 |
|
C3 |
C2 |
H7 |
115.438 |
|
C3 |
C2 |
H8 |
112.244 |
|
C3 |
C4 |
H11 |
114.075 |
|
C3 |
C4 |
H12 |
111.866 |
|
C4 |
C3 |
H9 |
110.118 |
|
C4 |
C3 |
H10 |
112.332 |
|
O5 |
C4 |
H11 |
107.766 |
|
O5 |
C4 |
H12 |
108.454 |
|
H7 |
C2 |
H8 |
107.707 |
|
H9 |
C3 |
H10 |
108.205 |
|
H11 |
C4 |
H12 |
108.838 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.