|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8887 |
-0.0021 |
0.0028 |
|
-0.8886 |
-0.0171 |
0.0004 |
| C2 |
-0.0226 |
1.2057 |
0.1593 |
|
0.0018 |
1.2063 |
0.1563 |
| C3 |
-1.4058 |
0.6696 |
-0.2074 |
|
1.3948 |
0.6927 |
-0.2053 |
| C4 |
-1.2705 |
-0.8211 |
0.1231 |
|
1.2839 |
-0.7992 |
0.1286 |
| O5 |
0.1286 |
-1.1314 |
-0.0447 |
|
-0.1093 |
-1.1336 |
-0.0422 |
| O6 |
2.0825 |
-0.0302 |
-0.0671 |
|
-2.0815 |
-0.0656 |
-0.0726 |
| H7 |
0.3334 |
2.0256 |
-0.4587 |
|
-0.3663 |
2.0185 |
-0.4647 |
| H8 |
0.0332 |
1.5293 |
1.2012 |
|
-0.0622 |
1.5315 |
1.1972 |
| H9 |
-1.5950 |
0.8024 |
-1.2726 |
|
1.5847 |
0.8260 |
-1.2704 |
| H10 |
-2.2197 |
1.1389 |
0.3411 |
|
2.1992 |
1.1771 |
0.3441 |
| H11 |
-1.8331 |
-1.4740 |
-0.5395 |
|
1.8591 |
-1.4442 |
-0.5309 |
| H12 |
-1.5464 |
-1.0413 |
1.1564 |
|
1.5606 |
-1.0122 |
1.1631 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5211 |
2.4000 |
2.3125 |
1.3622 |
1.1962 |
2.1524 |
2.1244 |
2.9056 |
3.3285 |
3.1415 |
2.8880 |
| C2 |
1.5211 |
|
1.5281 |
2.3805 |
2.3509 |
2.4516 |
1.0866 |
1.0924 |
2.1646 |
2.2056 |
3.3086 |
2.8923 |
| C3 |
2.4000 |
1.5281 |
|
1.5329 |
2.3716 |
3.5606 |
2.2196 |
2.1894 |
1.0900 |
1.0879 |
2.2108 |
2.1924 |
| C4 |
2.3125 |
2.3805 |
1.5329 |
|
1.4429 |
3.4503 |
3.3188 |
2.8959 |
2.1654 |
2.1887 |
1.0871 |
1.0919 |
| O5 |
1.3622 |
2.3509 |
2.3716 |
1.4429 |
| 2.2430 |
3.1906 |
2.9395 |
2.8667 |
3.2890 |
2.0519 |
2.0631 |
| O6 |
1.1962 |
2.4516 |
3.5606 |
3.4503 |
2.2430 |
| 2.7275 |
2.8707 |
3.9586 |
4.4769 |
4.2000 |
3.9609 |
| H7 |
2.1524 |
1.0866 |
2.2196 |
3.3188 |
3.1906 |
2.7275 |
| 1.7583 |
2.4243 |
2.8185 |
4.1166 |
3.9430 |
| H8 |
2.1244 |
1.0924 |
2.1894 |
2.8959 |
2.9395 |
2.8707 |
1.7583 |
| 3.0494 |
2.4429 |
3.9411 |
3.0174 |
| H9 |
2.9056 |
2.1646 |
1.0900 |
2.1654 |
2.8667 |
3.9586 |
2.4243 |
3.0494 |
| 1.7628 |
2.4033 |
3.0498 |
| H10 |
3.3285 |
2.2056 |
1.0879 |
2.1887 |
3.2890 |
4.4769 |
2.8185 |
2.4429 |
1.7628 |
| 2.7843 |
2.4231 |
| H11 |
3.1415 |
3.3086 |
2.2108 |
1.0871 |
2.0519 |
4.2000 |
4.1166 |
3.9411 |
2.4033 |
2.7843 |
| 1.7735 |
| H12 |
2.8880 |
2.8923 |
2.1924 |
1.0919 |
2.0631 |
3.9609 |
3.9430 |
3.0174 |
3.0498 |
2.4231 |
1.7735 |
|
Maximum atom distance is 4.4769Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.828 |
|
C1 |
O5 |
C4 |
111.023 |
|
C2 |
C1 |
O5 |
109.122 |
|
C2 |
C1 |
O6 |
128.507 |
|
C2 |
C3 |
C4 |
102.101 |
|
C3 |
C4 |
O5 |
105.642 |
|
O5 |
C1 |
O6 |
122.370 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.141 |
|
C1 |
C2 |
H8 |
107.619 |
|
C2 |
C3 |
H9 |
110.418 |
|
C2 |
C3 |
H10 |
113.884 |
|
C3 |
C2 |
H7 |
115.137 |
|
C3 |
C2 |
H8 |
112.268 |
|
C3 |
C4 |
H11 |
114.014 |
|
C3 |
C4 |
H12 |
112.199 |
|
C4 |
C3 |
H9 |
110.151 |
|
C4 |
C3 |
H10 |
112.140 |
|
O5 |
C4 |
H11 |
107.560 |
|
O5 |
C4 |
H12 |
108.161 |
|
H7 |
C2 |
H8 |
107.595 |
|
H9 |
C3 |
H10 |
108.071 |
|
H11 |
C4 |
H12 |
108.964 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.