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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
B3LYP/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8892 |
-0.0023 |
0.0027 |
|
0.8891 |
0.0099 |
0.0049 |
| C2 |
-0.0244 |
1.2065 |
0.1643 |
|
-0.0412 |
1.2064 |
0.1616 |
| C3 |
-1.4046 |
0.6690 |
-0.2147 |
|
-1.4130 |
0.6493 |
-0.2197 |
| C4 |
-1.2712 |
-0.8200 |
0.1278 |
|
-1.2602 |
-0.8370 |
0.1264 |
| O5 |
0.1284 |
-1.1336 |
-0.0470 |
|
0.1440 |
-1.1318 |
-0.0443 |
| O6 |
2.0833 |
-0.0293 |
-0.0683 |
|
2.0836 |
-0.0010 |
-0.0630 |
| H7 |
0.3352 |
2.0316 |
-0.4470 |
|
0.3086 |
2.0350 |
-0.4505 |
| H8 |
0.0243 |
1.5223 |
1.2103 |
|
0.0005 |
1.5250 |
1.2071 |
| H9 |
-1.5801 |
0.7941 |
-1.2846 |
|
-1.5876 |
0.7698 |
-1.2903 |
| H10 |
-2.2257 |
1.1430 |
0.3218 |
|
-2.2419 |
1.1132 |
0.3138 |
| H11 |
-1.8398 |
-1.4793 |
-0.5249 |
|
-1.8181 |
-1.5053 |
-0.5263 |
| H12 |
-1.5415 |
-1.0280 |
1.1664 |
|
-1.5302 |
-1.0465 |
1.1648 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5237 |
2.3998 |
2.3133 |
1.3642 |
1.1965 |
2.1554 |
2.1285 |
2.8963 |
3.3340 |
3.1476 |
2.8835 |
| C2 |
1.5237 |
|
1.5289 |
2.3796 |
2.3546 |
2.4543 |
1.0879 |
1.0938 |
2.1656 |
2.2079 |
3.3142 |
2.8808 |
| C3 |
2.3998 |
1.5289 |
|
1.5337 |
2.3722 |
3.5601 |
2.2220 |
2.1910 |
1.0914 |
1.0894 |
2.2137 |
2.1923 |
| C4 |
2.3133 |
2.3796 |
1.5337 |
|
1.4449 |
3.4519 |
3.3230 |
2.8873 |
2.1670 |
2.1913 |
1.0881 |
1.0931 |
| O5 |
1.3642 |
2.3546 |
2.3722 |
1.4449 |
| 2.2453 |
3.1971 |
2.9403 |
2.8578 |
3.2955 |
2.0547 |
2.0669 |
| O6 |
1.1965 |
2.4543 |
3.5601 |
3.4519 |
2.2453 |
| 2.7288 |
2.8778 |
3.9469 |
4.4826 |
4.2073 |
3.9573 |
| H7 |
2.1554 |
1.0879 |
2.2220 |
3.3230 |
3.1971 |
2.7288 |
| 1.7614 |
2.4293 |
2.8176 |
4.1307 |
3.9352 |
| H8 |
2.1285 |
1.0938 |
2.1910 |
2.8873 |
2.9403 |
2.8778 |
1.7614 |
| 3.0544 |
2.4486 |
3.9364 |
2.9929 |
| H9 |
2.8963 |
2.1656 |
1.0914 |
2.1670 |
2.8578 |
3.9469 |
2.4293 |
3.0544 |
| 1.7661 |
2.4110 |
3.0544 |
| H10 |
3.3340 |
2.2079 |
1.0894 |
2.1913 |
3.2955 |
4.4826 |
2.8176 |
2.4486 |
1.7661 |
| 2.7824 |
2.4279 |
| H11 |
3.1476 |
3.3142 |
2.2137 |
1.0881 |
2.0547 |
4.2073 |
4.1307 |
3.9364 |
2.4110 |
2.7824 |
| 1.7757 |
| H12 |
2.8835 |
2.8808 |
2.1923 |
1.0931 |
2.0669 |
3.9573 |
3.9352 |
2.9929 |
3.0544 |
2.4279 |
1.7757 |
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Maximum atom distance is 4.4826Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.652 |
|
C1 |
O5 |
C4 |
110.838 |
|
C2 |
C1 |
O5 |
109.113 |
|
C2 |
C1 |
O6 |
128.502 |
|
C2 |
C3 |
C4 |
101.972 |
|
C3 |
C4 |
O5 |
105.542 |
|
O5 |
C1 |
O6 |
122.383 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.116 |
|
C1 |
C2 |
H8 |
107.685 |
|
C2 |
C3 |
H9 |
110.358 |
|
C2 |
C3 |
H10 |
113.916 |
|
C3 |
C2 |
H7 |
115.196 |
|
C3 |
C2 |
H8 |
112.254 |
|
C3 |
C4 |
H11 |
114.128 |
|
C3 |
C4 |
H12 |
112.054 |
|
C4 |
C3 |
H9 |
110.137 |
|
C4 |
C3 |
H10 |
112.207 |
|
O5 |
C4 |
H11 |
107.583 |
|
O5 |
C4 |
H12 |
108.250 |
|
H7 |
C2 |
H8 |
107.677 |
|
H9 |
C3 |
H10 |
108.160 |
|
H11 |
C4 |
H12 |
108.989 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.