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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
HF/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8963 |
-0.0100 |
0.0035 |
|
-0.8960 |
-0.0256 |
0.0009 |
| C2 |
-0.0059 |
1.2193 |
0.1531 |
|
-0.0158 |
1.2196 |
0.1502 |
| C3 |
-1.4148 |
0.6862 |
-0.1972 |
|
1.4032 |
0.7103 |
-0.1947 |
| C4 |
-1.3029 |
-0.8287 |
0.1184 |
|
1.3168 |
-0.8056 |
0.1242 |
| O5 |
0.1172 |
-1.1371 |
-0.0437 |
|
-0.0972 |
-1.1391 |
-0.0413 |
| O6 |
2.1104 |
-0.0444 |
-0.0634 |
|
-2.1091 |
-0.0814 |
-0.0695 |
| H7 |
0.3438 |
2.0159 |
-0.4920 |
|
-0.3775 |
2.0085 |
-0.4979 |
| H8 |
0.0595 |
1.5687 |
1.1810 |
|
-0.0904 |
1.5702 |
1.1771 |
| H9 |
-1.6278 |
0.8373 |
-1.2521 |
|
1.6166 |
0.8626 |
-1.2493 |
| H10 |
-2.2036 |
1.1614 |
0.3771 |
|
2.1818 |
1.2006 |
0.3807 |
| H11 |
-1.8479 |
-1.4652 |
-0.5646 |
|
1.8749 |
-1.4340 |
-0.5557 |
| H12 |
-1.5807 |
-1.0667 |
1.1403 |
|
1.5956 |
-1.0362 |
1.1474 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5322 |
2.4220 |
2.3495 |
1.3711 |
1.2164 |
2.1576 |
2.1399 |
2.9437 |
3.3348 |
3.1577 |
2.9231 |
| C2 |
1.5322 |
|
1.5465 |
2.4244 |
2.3678 |
2.4744 |
1.0831 |
1.0877 |
2.1797 |
2.2098 |
3.3338 |
2.9462 |
| C3 |
2.4220 |
1.5465 |
|
1.5515 |
2.3864 |
3.6026 |
2.2243 |
2.2028 |
1.0867 |
1.0853 |
2.2250 |
2.2111 |
| C4 |
2.3495 |
2.4244 |
1.5515 |
|
1.4622 |
3.5070 |
3.3431 |
2.9552 |
2.1816 |
2.1997 |
1.0810 |
1.0853 |
| O5 |
1.3711 |
2.3678 |
2.3864 |
1.4622 |
| 2.2732 |
3.1929 |
2.9707 |
2.8989 |
3.2933 |
2.0592 |
2.0710 |
| O6 |
1.2164 |
2.4744 |
3.6026 |
3.5070 |
2.2732 |
| 2.7477 |
2.8908 |
4.0205 |
4.5009 |
4.2353 |
4.0147 |
| H7 |
2.1576 |
1.0831 |
2.2243 |
3.3431 |
3.1929 |
2.7477 |
| 1.7550 |
2.4195 |
2.8239 |
4.1142 |
3.9838 |
| H8 |
2.1399 |
1.0877 |
2.2028 |
2.9552 |
2.9707 |
2.8908 |
1.7550 |
| 3.0500 |
2.4360 |
3.9862 |
3.1044 |
| H9 |
2.9437 |
2.1797 |
1.0867 |
2.1816 |
2.8989 |
4.0205 |
2.4195 |
3.0500 |
| 1.7580 |
2.4129 |
3.0579 |
| H10 |
3.3348 |
2.2098 |
1.0853 |
2.1997 |
3.2933 |
4.5009 |
2.8239 |
2.4360 |
1.7580 |
| 2.8129 |
2.4362 |
| H11 |
3.1577 |
3.3338 |
2.2250 |
1.0810 |
2.0592 |
4.2353 |
4.1142 |
3.9862 |
2.4129 |
2.8129 |
| 1.7711 |
| H12 |
2.9231 |
2.9462 |
2.2111 |
1.0853 |
2.0710 |
4.0147 |
3.9838 |
3.1044 |
3.0579 |
2.4362 |
1.7711 |
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Maximum atom distance is 4.5009Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.754 |
|
C1 |
O5 |
C4 |
112.007 |
|
C2 |
C1 |
O5 |
109.165 |
|
C2 |
C1 |
O6 |
128.011 |
|
C2 |
C3 |
C4 |
102.994 |
|
C3 |
C4 |
O5 |
104.678 |
|
O5 |
C1 |
O6 |
122.824 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.988 |
|
C1 |
C2 |
H8 |
108.335 |
|
C2 |
C3 |
H9 |
110.521 |
|
C2 |
C3 |
H10 |
113.031 |
|
C3 |
C2 |
H7 |
114.377 |
|
C3 |
C2 |
H8 |
112.314 |
|
C3 |
C4 |
H11 |
114.203 |
|
C3 |
C4 |
H12 |
112.779 |
|
C4 |
C3 |
H9 |
110.327 |
|
C4 |
C3 |
H10 |
111.859 |
|
O5 |
C4 |
H11 |
107.183 |
|
O5 |
C4 |
H12 |
107.857 |
|
H7 |
C2 |
H8 |
107.890 |
|
H9 |
C3 |
H10 |
108.077 |
|
H11 |
C4 |
H12 |
109.683 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.