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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
B1B95/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8794 |
-0.0005 |
0.0045 |
|
0.8793 |
0.0117 |
0.0069 |
| C2 |
-0.0310 |
1.1967 |
0.1806 |
|
-0.0481 |
1.1965 |
0.1782 |
| C3 |
-1.3885 |
0.6615 |
-0.2361 |
|
-1.3968 |
0.6417 |
-0.2412 |
| C4 |
-1.2556 |
-0.8102 |
0.1354 |
|
-1.2446 |
-0.8272 |
0.1335 |
| O5 |
0.1237 |
-1.1265 |
-0.0452 |
|
0.1395 |
-1.1248 |
-0.0427 |
| O6 |
2.0716 |
-0.0286 |
-0.0775 |
|
2.0720 |
-0.0000 |
-0.0718 |
| H7 |
0.3436 |
2.0478 |
-0.3956 |
|
0.3163 |
2.0517 |
-0.3986 |
| H8 |
-0.0058 |
1.4773 |
1.2445 |
|
-0.0298 |
1.4794 |
1.2416 |
| H9 |
-1.5212 |
0.7642 |
-1.3215 |
|
-1.5279 |
0.7405 |
-1.3271 |
| H10 |
-2.2379 |
1.1452 |
0.2585 |
|
-2.2542 |
1.1145 |
0.2501 |
| H11 |
-1.8421 |
-1.4853 |
-0.4970 |
|
-1.8200 |
-1.5117 |
-0.4992 |
| H12 |
-1.5252 |
-0.9935 |
1.1871 |
|
-1.5146 |
-1.0123 |
1.1848 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5144 |
2.3747 |
2.2871 |
1.3570 |
1.1953 |
2.1547 |
2.1225 |
2.8470 |
3.3308 |
3.1405 |
2.8578 |
| C2 |
1.5144 |
|
1.5175 |
2.3515 |
2.3393 |
2.4473 |
1.0940 |
1.1006 |
2.1596 |
2.2088 |
3.3064 |
2.8360 |
| C3 |
2.3747 |
1.5175 |
|
1.5236 |
2.3495 |
3.5318 |
2.2243 |
2.1839 |
1.0983 |
1.0955 |
2.2097 |
2.1870 |
| C4 |
2.2871 |
2.3515 |
1.5236 |
|
1.4266 |
3.4244 |
3.3178 |
2.8327 |
2.1613 |
2.1917 |
1.0953 |
1.1011 |
| O5 |
1.3570 |
2.3393 |
2.3495 |
1.4266 |
| 2.2362 |
3.2012 |
2.9086 |
2.8123 |
3.2909 |
2.0488 |
2.0628 |
| O6 |
1.1953 |
2.4473 |
3.5318 |
3.4244 |
2.2362 |
| 2.7201 |
2.8864 |
3.8838 |
4.4791 |
4.1970 |
3.9329 |
| H7 |
2.1547 |
1.0940 |
2.2243 |
3.3178 |
3.2012 |
2.7201 |
| 1.7714 |
2.4459 |
2.8119 |
4.1558 |
3.9048 |
| H8 |
2.1225 |
1.1006 |
2.1839 |
2.8327 |
2.9086 |
2.8864 |
1.7714 |
| 3.0641 |
2.4626 |
3.8963 |
2.9011 |
| H9 |
2.8470 |
2.1596 |
1.0983 |
2.1613 |
2.8123 |
3.8838 |
2.4459 |
3.0641 |
| 1.7763 |
2.4172 |
3.0630 |
| H10 |
3.3308 |
2.2088 |
1.0955 |
2.1917 |
3.2909 |
4.4791 |
2.8119 |
2.4626 |
1.7763 |
| 2.7653 |
2.4380 |
| H11 |
3.1405 |
3.3064 |
2.2097 |
1.0953 |
2.0488 |
4.1970 |
4.1558 |
3.8963 |
2.4172 |
2.7653 |
| 1.7828 |
| H12 |
2.8578 |
2.8360 |
2.1870 |
1.1011 |
2.0628 |
3.9329 |
3.9048 |
2.9011 |
3.0630 |
2.4380 |
1.7828 |
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Maximum atom distance is 4.4791Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.120 |
|
C1 |
O5 |
C4 |
110.474 |
|
C2 |
C1 |
O5 |
108.995 |
|
C2 |
C1 |
O6 |
128.771 |
|
C2 |
C3 |
C4 |
101.290 |
|
C3 |
C4 |
O5 |
105.523 |
|
O5 |
C1 |
O6 |
122.233 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.359 |
|
C1 |
C2 |
H8 |
107.467 |
|
C2 |
C3 |
H9 |
110.271 |
|
C2 |
C3 |
H10 |
114.447 |
|
C3 |
C2 |
H7 |
115.860 |
|
C3 |
C2 |
H8 |
112.075 |
|
C3 |
C4 |
H11 |
114.075 |
|
C3 |
C4 |
H12 |
111.857 |
|
C4 |
C3 |
H9 |
109.986 |
|
C4 |
C3 |
H10 |
112.585 |
|
O5 |
C4 |
H11 |
107.938 |
|
O5 |
C4 |
H12 |
108.707 |
|
H7 |
C2 |
H8 |
107.640 |
|
H9 |
C3 |
H10 |
108.131 |
|
H11 |
C4 |
H12 |
108.525 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.