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	hartrees
Energy at 0K	-306.152325
Energy at 298.15K
HF Energy	-306.152325
Nuclear repulsion energy	238.927082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3056	6.04
2	A	3058	3040	19.00
3	A	3044	3027	21.19
4	A	2997	2979	19.80
5	A	2985	2968	6.24
6	A	2957	2940	45.52
7	A	1830	1819	338.24
8	A	1444	1435	0.51
9	A	1417	1409	6.77
10	A	1382	1374	8.07
11	A	1333	1326	18.37
12	A	1288	1280	3.23
13	A	1245	1238	11.45
14	A	1205	1198	4.23
15	A	1169	1162	16.39
16	A	1142	1135	3.32
17	A	1119	1112	164.64
18	A	1047	1040	20.20
19	A	1031	1025	52.31
20	A	981	975	25.33
21	A	923	918	3.43
22	A	864	859	8.61
23	A	846	841	18.24
24	A	784	779	3.52
25	A	661	657	3.04
26	A	615	612	3.66
27	A	512	509	1.66
28	A	472	469	2.47
29	A	214	212	1.70
30	A	153	152	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	0.004	0.004
C2	-0.034	1.210	0.178
C3	-1.405	0.668	-0.233
C4	-1.272	-0.818	0.134
O5	0.126	-1.145	-0.045
O6	2.098	-0.027	-0.076
H7	0.339	2.067	-0.411
H8	-0.004	1.504	1.250
H9	-1.548	0.778	-1.328
H10	-2.260	1.154	0.275
H11	-1.862	-1.498	-0.510
H12	-1.545	-1.009	1.196

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5296	2.4022	2.3177	1.3815	1.2100	2.1755	2.1451	2.8853	3.3653	3.1781	2.8954
C2	1.5296		1.5303	2.3760	2.3706	2.4780	1.1051	1.1118	2.1788	2.2286	3.3384	2.8712
C3	2.4022	1.5303		1.5369	2.3808	3.5751	2.2426	2.2045	1.1092	1.1066	2.2312	2.2084
C4	2.3177	2.3760	1.5369		1.4469	3.4680	3.3490	2.8710	2.1817	2.2101	1.1068	1.1129
O5	1.3815	2.3706	2.3808	1.4469		2.2671	3.2398	2.9513	2.8540	3.3288	2.0718	2.0862
O6	1.2100	2.4780	3.5751	3.4680	2.2671		2.7554	2.9192	3.9385	4.5289	4.2466	3.9822
H7	2.1755	1.1051	2.2426	3.3490	3.2398	2.7554		1.7869	2.4628	2.8387	4.1908	3.9493
H8	2.1451	1.1118	2.2045	2.8710	2.9513	2.9192	1.7869		3.0912	2.4823	3.9443	2.9486
H9	2.8853	2.1788	1.1092	2.1817	2.8540	3.9385	2.4628	3.0912		1.7933	2.4385	3.0922
H10	3.3653	2.2286	1.1066	2.2101	3.3288	4.5289	2.8387	2.4823	1.7933		2.7940	2.4575
H11	3.1781	3.3384	2.2312	1.1068	2.0718	4.2466	4.1908	3.9443	2.4385	2.7940		1.8021
H12	2.8954	2.8712	2.2084	1.1129	2.0862	3.9822	3.9493	2.9486	3.0922	2.4575	1.8021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.457	C1	C2	H7	110.288
C1	C2	H8	107.556	C1	O5	C4	110.042
C2	C1	O5	108.941	C2	C1	O6	129.148
C2	C3	C4	101.548	C2	C3	H9	110.252
C2	C3	H10	114.426	C3	C2	H7	115.698
C3	C2	H8	112.134	C3	C4	O5	105.823
C3	C4	H11	114.138	C3	C4	H12	111.908
C4	C3	H9	110.020	C4	C3	H10	112.430
O5	C1	O6	121.910	O5	C4	H11	107.707
O5	C4	H12	108.467	H7	C2	H8	107.425
H9	C3	H10	108.052	H11	C4	H12	108.556

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.139
2	C	-0.068
3	C	-0.067
4	C	0.111
5	O	-0.207
6	O	-0.190
7	H	0.054
8	H	0.065
9	H	0.046
10	H	0.032
11	H	0.043
12	H	0.041

	x	y	z	Total
	-3.858	1.335	0.368	4.099
CHELPG
AIM
ESP

	x	y	z
x	8.457	0.492	-0.103
y	0.492	6.866	0.015
z	-0.103	0.015	5.644

<r²>	141.310
(<r²>)^1/2	11.887

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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