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	hartrees
Energy at 0K	-305.974186
Energy at 298.15K
HF Energy	-304.819575
Nuclear repulsion energy	241.692034

Atom	x (Å)	y (Å)	z (Å)
C1	0.881	-0.004	0.005
C2	-0.026	1.201	0.176
C3	-1.396	0.664	-0.231
C4	-1.260	-0.815	0.135
O5	0.127	-1.128	-0.048
O6	2.071	-0.027	-0.074
H7	0.342	2.036	-0.414
H8	0.002	1.488	1.229
H9	-1.541	0.771	-1.305
H10	-2.228	1.142	0.281
H11	-1.836	-1.481	-0.501
H12	-1.522	-0.999	1.179

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5181	2.3845	2.2937	1.3546	1.1925	2.1506	2.1204	2.8606	3.3252	3.1340	2.8543
C2	1.5181		1.5260	2.3639	2.3446	2.4432	1.0858	1.0919	2.1618	2.2051	3.3059	2.8438
C3	2.3845	1.5260		1.5295	2.3586	3.5383	2.2210	2.1821	1.0899	1.0874	2.2070	2.1840
C4	2.2937	2.3639	1.5295		1.4340	3.4294	3.3154	2.8443	2.1604	2.1877	1.0865	1.0916
O5	1.3546	2.3446	2.3586	1.4340		2.2340	3.1917	2.9130	2.8226	3.2872	2.0452	2.0595
O6	1.1925	2.4432	3.5383	3.4294	2.2340		2.7130	2.8763	3.8983	4.4692	4.1904	3.9277
H7	2.1506	1.0858	2.2210	3.3154	3.1917	2.7130		1.7645	2.4372	2.8079	4.1375	3.9016
H8	2.1204	1.0919	2.1821	2.8443	2.9130	2.8763	1.7645		3.0524	2.4479	3.8968	2.9175
H9	2.8606	2.1618	1.0899	2.1604	2.8226	3.8983	2.4372	3.0524		1.7680	2.4096	3.0503
H10	3.3252	2.2051	1.0874	2.1877	3.2872	4.4692	2.8079	2.4479	1.7680		2.7653	2.4270
H11	3.1340	3.3059	2.2070	1.0865	2.0452	4.1904	4.1375	3.8968	2.4096	2.7653		1.7752
H12	2.8543	2.8438	2.1840	1.0916	2.0595	3.9277	3.9016	2.9175	3.0503	2.4270	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.133	C1	C2	H7	110.260
C1	C2	H8	107.541	C1	O5	C4	110.645
C2	C1	O5	109.273	C2	C1	O6	128.272
C2	C3	C4	101.370	C2	C3	H9	110.351
C2	C3	H10	114.035	C3	C2	H7	115.471
C3	C2	H8	111.857	C3	C4	O5	105.437
C3	C4	H11	113.988	C3	C4	H12	111.785
C4	C3	H9	110.001	C4	C3	H10	112.339
O5	C1	O6	122.455	O5	C4	H11	107.680
O5	C4	H12	108.503	H7	C2	H8	108.247
H9	C3	H10	108.587	H11	C4	H12	109.180

All results from a given calculation for C₄H₆O₂ (γ–Butyrolactone)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H6O2 (γ–Butyrolactone)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O₂ (γ–Butyrolactone)