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	hartrees
Energy at 0K	-306.257749
Energy at 298.15K
HF Energy	-306.257749
Nuclear repulsion energy	238.741584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3201	17.15
2	A	3188	3188	4.83
3	A	3182	3182	5.15
4	A	3122	3122	28.39
5	A	3118	3118	14.67
6	A	3107	3107	2.59
7	A	1855	1855	357.00
8	A	1569	1569	1.23
9	A	1545	1545	8.62
10	A	1513	1513	13.50
11	A	1413	1413	9.41
12	A	1383	1383	0.49
13	A	1345	1345	5.09
14	A	1276	1276	11.48
15	A	1248	1248	4.66
16	A	1210	1210	7.29
17	A	1196	1196	242.14
18	A	1132	1132	7.72
19	A	1080	1080	35.88
20	A	1031	1031	45.35
21	A	956	956	7.49
22	A	922	922	7.97
23	A	897	897	18.13
24	A	821	821	8.70
25	A	687	687	6.45
26	A	649	649	6.32
27	A	533	533	4.60
28	A	490	490	3.96
29	A	203	203	4.24
30	A	148	148	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	-0.005	0.003
C2	-0.009	1.207	0.167
C3	-1.400	0.684	-0.216
C4	-1.303	-0.814	0.127
O5	0.113	-1.145	-0.044
O6	2.107	-0.043	-0.069
H7	0.353	2.028	-0.452
H8	0.034	1.530	1.213
H9	-1.571	0.813	-1.288
H10	-2.211	1.176	0.321
H11	-1.871	-1.460	-0.539
H12	-1.577	-1.020	1.164

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5203	2.4042	2.3435	1.3822	1.2165	2.1520	2.1352	2.8995	3.3364	3.1702	2.9121
C2	1.5203		1.5345	2.4001	2.3651	2.4692	1.0896	1.0956	2.1702	2.2074	3.3285	2.9009
C3	2.4042	1.5345		1.5393	2.3795	3.5843	2.2212	2.1945	1.0930	1.0903	2.2185	2.2002
C4	2.3435	2.4001	1.5393		1.4642	3.5014	3.3392	2.9090	2.1728	2.1957	1.0878	1.0927
O5	1.3822	2.3651	2.3795	1.4642		2.2785	3.2076	2.9572	2.8663	3.3047	2.0685	2.0815
O6	1.2165	2.4692	3.5843	3.5014	2.2785		2.7405	2.9009	3.9677	4.5037	4.2487	4.0059
H7	2.1520	1.0896	2.2212	3.3392	3.2076	2.7405		1.7669	2.4233	2.8101	4.1371	3.9531
H8	2.1352	1.0956	2.1945	2.9090	2.9572	2.9009	1.7669		3.0568	2.4419	3.9548	3.0172
H9	2.8995	2.1702	1.0930	2.1728	2.8663	3.9677	2.4233	3.0568		1.7691	2.4125	3.0621
H10	3.3364	2.2074	1.0903	2.1957	3.3047	4.5037	2.8101	2.4419	1.7691		2.7934	2.4366
H11	3.1702	3.3285	2.2185	1.0878	2.0685	4.2487	4.1371	3.9548	2.4125	2.7934		1.7835
H12	2.9121	2.9009	2.2002	1.0927	2.0815	4.0059	3.9531	3.0172	3.0621	2.4366	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.817	C1	C2	H7	109.990
C1	C2	H8	108.322	C1	O5	C4	110.807
C2	C1	O5	109.052	C2	C1	O6	128.565
C2	C3	C4	102.667	C2	C3	H9	110.238
C2	C3	H10	113.405	C3	C2	H7	114.591
C3	C2	H8	112.018	C3	C4	O5	104.765
C3	C4	H11	114.126	C3	C4	H12	112.317
C4	C3	H9	110.110	C4	C3	H10	112.099
O5	C1	O6	122.380	O5	C4	H11	107.376
O5	C4	H12	108.109	H7	C2	H8	107.913
H9	C3	H10	108.249	H11	C4	H12	109.748

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

using model chemistry: M06-2X/6-31G

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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Number	Element	Mulliken
1	C	0.548
2	C	-0.386
3	C	-0.348
4	C	-0.051
5	O	-0.517
6	O	-0.409
7	H	0.212
8	H	0.209
9	H	0.186
10	H	0.179
11	H	0.195
12	H	0.182

	x	y	z	Total
	-4.781	2.077	0.477	5.234
CHELPG
AIM
ESP

	x	y	z
x	7.906	0.492	-0.131
y	0.492	5.973	0.040
z	-0.131	0.040	5.052

<r²>	142.171
(<r²>)^1/2	11.924

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

using model chemistry: M06-2X/6-31G

States and conformations

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