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	hartrees
Energy at 0K	-305.957166
Energy at 298.15K
HF Energy	-304.812831
Nuclear repulsion energy	241.682660

Atom	x (Å)	y (Å)	z (Å)
C1	0.881	-0.004	0.005
C2	-0.028	1.201	0.181
C3	-1.394	0.663	-0.237
C4	-1.260	-0.813	0.138
O5	0.126	-1.127	-0.048
O6	2.071	-0.027	-0.076
H7	0.343	2.041	-0.401
H8	-0.006	1.480	1.237
H9	-1.528	0.764	-1.315
H10	-2.232	1.144	0.263
H11	-1.838	-1.486	-0.492
H12	-1.518	-0.991	1.185

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5199	2.3834	2.2931	1.3543	1.1927	2.1534	2.1233	2.8529	3.3287	3.1360	2.8502
C2	1.5199		1.5263	2.3618	2.3443	2.4453	1.0866	1.0929	2.1631	2.2068	3.3084	2.8347
C3	2.3834	1.5263		1.5295	2.3561	3.5367	2.2228	2.1832	1.0909	1.0884	2.2091	2.1852
C4	2.2931	2.3618	1.5295		1.4332	3.4294	3.3177	2.8356	2.1616	2.1892	1.0872	1.0926
O5	1.3543	2.3443	2.3561	1.4332		2.2347	3.1949	2.9096	2.8140	3.2889	2.0449	2.0594
O6	1.1927	2.4453	3.5367	3.4294	2.2347		2.7145	2.8828	3.8879	4.4728	4.1927	3.9245
H7	2.1534	1.0866	2.2228	3.3177	3.1949	2.7145		1.7659	2.4428	2.8067	4.1473	3.8951
H8	2.1233	1.0929	2.1832	2.8356	2.9096	2.8828	1.7659		3.0566	2.4532	3.8908	2.8977
H9	2.8529	2.1631	1.0909	2.1616	2.8140	3.8879	2.4428	3.0566		1.7694	2.4158	3.0547
H10	3.3287	2.2068	1.0884	2.1892	3.2889	4.4728	2.8067	2.4532	1.7694		2.7642	2.4329
H11	3.1360	3.3084	2.2091	1.0872	2.0449	4.1927	4.1473	3.8908	2.4158	2.7642		1.7767
H12	2.8502	2.8347	2.1852	1.0926	2.0594	3.9245	3.8951	2.8977	3.0547	2.4329	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	102.967	C1	C2	H7	110.301
C1	C2	H8	107.589	C1	O5	C4	110.665
C2	C1	O5	109.167	C2	C1	O6	128.301
C2	C3	C4	101.229	C2	C3	H9	110.372
C2	C3	H10	114.088	C3	C2	H7	115.548
C3	C2	H8	111.863	C3	C4	O5	105.306
C3	C4	H11	114.108	C3	C4	H12	111.811
C4	C3	H9	110.026	C4	C3	H10	112.398
O5	C1	O6	122.532	O5	C4	H11	107.658
O5	C4	H12	108.491	H7	C2	H8	108.239
H9	C3	H10	108.568	H11	C4	H12	109.186

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

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

States and conformations

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