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	hartrees
Energy at 0K	-305.738457
Energy at 298.15K
HF Energy	-304.814468
Nuclear repulsion energy	243.794591

Atom	x (Å)	y (Å)	z (Å)
C1	0.875	-0.007	0.004
C2	-0.024	1.194	0.175
C3	-1.386	0.659	-0.227
C4	-1.248	-0.812	0.132
O5	0.126	-1.112	-0.045
O6	2.053	-0.029	-0.075
H7	0.341	2.022	-0.409
H8	0.008	1.477	1.220
H9	-1.534	0.769	-1.293
H10	-2.212	1.132	0.282
H11	-1.817	-1.473	-0.502
H12	-1.513	-1.001	1.165

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5100	2.3692	2.2745	1.3359	1.1799	2.1388	2.1062	2.8444	3.3030	3.1069	2.8356
C2	1.5100		1.5175	2.3501	2.3206	2.4227	1.0777	1.0837	2.1486	2.1919	3.2839	2.8312
C3	2.3692	1.5175		1.5211	2.3359	3.5105	2.2081	2.1698	1.0817	1.0792	2.1931	2.1712
C4	2.2745	2.3501	1.5211		1.4171	3.3985	3.2945	2.8290	2.1477	2.1752	1.0782	1.0832
O5	1.3359	2.3206	2.3359	1.4171		2.2104	3.1625	2.8843	2.8016	3.2569	2.0277	2.0400
O6	1.1799	2.4227	3.5105	3.3985	2.2104		2.6923	2.8506	3.8714	4.4346	4.1520	3.8979
H7	2.1388	1.0777	2.2081	3.2945	3.1625	2.6923		1.7500	2.4231	2.7916	4.1093	3.8807
H8	2.1062	1.0837	2.1698	2.8290	2.8843	2.8506	1.7500		3.0328	2.4353	3.8732	2.9087
H9	2.8444	2.1486	1.0817	2.1477	2.8016	3.8714	2.4231	3.0328		1.7528	2.3944	3.0296
H10	3.3030	2.1919	1.0792	2.1752	3.2569	4.4346	2.7916	2.4353	1.7528		2.7491	2.4128
H11	3.1069	3.2839	2.1931	1.0782	2.0277	4.1520	4.1093	3.8732	2.3944	2.7491		1.7591
H12	2.8356	2.8312	2.1712	1.0832	2.0400	3.8979	3.8807	2.9087	3.0296	2.4128	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	102.995	C1	C2	H7	110.377
C1	C2	H8	107.454	C1	O5	C4	111.386
C2	C1	O5	109.106	C2	C1	O6	128.068
C2	C3	C4	101.320	C2	C3	H9	110.383
C2	C3	H10	114.092	C3	C2	H7	115.571
C3	C2	H8	111.980	C3	C4	O5	105.254
C3	C4	H11	113.980	C3	C4	H12	111.855
C4	C3	H9	110.059	C4	C3	H10	112.433
O5	C1	O6	122.826	O5	C4	H11	107.935
O5	C4	H12	108.620	H7	C2	H8	108.128
H9	C3	H10	108.412	H11	C4	H12	108.953

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

using model chemistry: CID/6-311+G(3df,2p)

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: CID/6-311+G(3df,2p)

States and conformations

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