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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
B97D3/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8922 |
0.0005 |
0.0032 |
|
0.8921 |
0.0125 |
0.0055 |
| C2 |
-0.0269 |
1.2073 |
0.1651 |
|
-0.0434 |
1.2072 |
0.1626 |
| C3 |
-1.4073 |
0.6708 |
-0.2161 |
|
-1.4156 |
0.6516 |
-0.2209 |
| C4 |
-1.2761 |
-0.8195 |
0.1272 |
|
-1.2654 |
-0.8362 |
0.1256 |
| O5 |
0.1282 |
-1.1406 |
-0.0457 |
|
0.1435 |
-1.1389 |
-0.0431 |
| O6 |
2.0918 |
-0.0276 |
-0.0694 |
|
2.0922 |
0.0002 |
-0.0641 |
| H7 |
0.3324 |
2.0379 |
-0.4434 |
|
0.3063 |
2.0413 |
-0.4467 |
| H8 |
0.0196 |
1.5194 |
1.2155 |
|
-0.0038 |
1.5220 |
1.2124 |
| H9 |
-1.5808 |
0.7956 |
-1.2891 |
|
-1.5880 |
0.7719 |
-1.2947 |
| H10 |
-2.2314 |
1.1454 |
0.3210 |
|
-2.2473 |
1.1162 |
0.3130 |
| H11 |
-1.8456 |
-1.4799 |
-0.5293 |
|
-1.8243 |
-1.5055 |
-0.5310 |
| H12 |
-1.5456 |
-1.0279 |
1.1697 |
|
-1.5347 |
-1.0461 |
1.1678 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5255 |
2.4052 |
2.3215 |
1.3741 |
1.2022 |
2.1596 |
2.1303 |
2.9014 |
3.3419 |
3.1576 |
2.8915 |
| C2 |
1.5255 |
|
1.5293 |
2.3812 |
2.3625 |
2.4635 |
1.0906 |
1.0967 |
2.1678 |
2.2109 |
3.3183 |
2.8830 |
| C3 |
2.4052 |
1.5293 |
|
1.5349 |
2.3808 |
3.5712 |
2.2243 |
2.1921 |
1.0942 |
1.0921 |
2.2172 |
2.1966 |
| C4 |
2.3215 |
2.3812 |
1.5349 |
|
1.4509 |
3.4654 |
3.3283 |
2.8868 |
2.1696 |
2.1934 |
1.0915 |
1.0967 |
| O5 |
1.3741 |
2.3625 |
2.3808 |
1.4509 |
| 2.2573 |
3.2098 |
2.9459 |
2.8663 |
3.3058 |
2.0603 |
2.0716 |
| O6 |
1.2022 |
2.4635 |
3.5712 |
3.4654 |
2.2573 |
| 2.7390 |
2.8876 |
3.9565 |
4.4965 |
4.2218 |
3.9707 |
| H7 |
2.1596 |
1.0906 |
2.2243 |
3.3283 |
3.2098 |
2.7390 |
| 1.7660 |
2.4329 |
2.8202 |
4.1384 |
3.9406 |
| H8 |
2.1303 |
1.0967 |
2.1921 |
2.8868 |
2.9459 |
2.8876 |
1.7660 |
| 3.0591 |
2.4509 |
3.9394 |
2.9901 |
| H9 |
2.9014 |
2.1678 |
1.0942 |
2.1696 |
2.8663 |
3.9565 |
2.4329 |
3.0591 |
| 1.7714 |
2.4136 |
3.0614 |
| H10 |
3.3419 |
2.2109 |
1.0921 |
2.1934 |
3.3058 |
4.4965 |
2.8202 |
2.4509 |
1.7714 |
| 2.7865 |
2.4318 |
| H11 |
3.1576 |
3.3183 |
2.2172 |
1.0915 |
2.0603 |
4.2218 |
4.1384 |
3.9394 |
2.4136 |
2.7865 |
| 1.7835 |
| H12 |
2.8915 |
2.8830 |
2.1966 |
1.0967 |
2.0716 |
3.9707 |
3.9406 |
2.9901 |
3.0614 |
2.4318 |
1.7835 |
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Maximum atom distance is 4.4965Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.878 |
|
C1 |
O5 |
C4 |
110.490 |
|
C2 |
C1 |
O5 |
109.014 |
|
C2 |
C1 |
O6 |
128.764 |
|
C2 |
C3 |
C4 |
101.989 |
|
C3 |
C4 |
O5 |
105.721 |
|
O5 |
C1 |
O6 |
122.221 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.171 |
|
C1 |
C2 |
H8 |
107.534 |
|
C2 |
C3 |
H9 |
110.340 |
|
C2 |
C3 |
H10 |
113.960 |
|
C3 |
C2 |
H7 |
115.182 |
|
C3 |
C2 |
H8 |
112.133 |
|
C3 |
C4 |
H11 |
114.103 |
|
C3 |
C4 |
H12 |
112.090 |
|
C4 |
C3 |
H9 |
110.096 |
|
C4 |
C3 |
H10 |
112.114 |
|
O5 |
C4 |
H11 |
107.415 |
|
O5 |
C4 |
H12 |
108.002 |
|
H7 |
C2 |
H8 |
107.679 |
|
H9 |
C3 |
H10 |
108.242 |
|
H11 |
C4 |
H12 |
109.183 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.