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	hartrees
Energy at 0K	-306.516811
Energy at 298.15K
HF Energy	-306.516811
Nuclear repulsion energy	240.465024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3025	9.93
2	A	3121	3012	21.23
3	A	3108	2999	20.23
4	A	3065	2958	19.89
5	A	3054	2947	5.99
6	A	3034	2928	42.73
7	A	1887	1821	362.14
8	A	1526	1472	0.54
9	A	1498	1446	3.97
10	A	1465	1414	6.51
11	A	1400	1351	19.08
12	A	1343	1296	2.63
13	A	1303	1257	6.30
14	A	1258	1214	7.11
15	A	1216	1174	12.34
16	A	1198	1156	2.63
17	A	1166	1125	199.07
18	A	1096	1058	9.36
19	A	1065	1028	71.13
20	A	1011	976	14.69
21	A	937	904	4.12
22	A	893	862	8.02
23	A	876	845	14.18
24	A	804	776	3.23
25	A	685	661	4.35
26	A	640	618	4.64
27	A	536	517	2.98
28	A	488	471	3.34
29	A	202	195	1.54
30	A	147	142	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.890	-0.000	0.003
C2	-0.027	1.210	0.166
C3	-1.407	0.668	-0.215
C4	-1.264	-0.825	0.125
O5	0.130	-1.131	-0.042
O6	2.083	-0.029	-0.072
H7	0.332	2.040	-0.442
H8	0.017	1.525	1.215
H9	-1.584	0.794	-1.288
H10	-2.234	1.137	0.321
H11	-1.832	-1.485	-0.534
H12	-1.547	-1.038	1.163

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5269	2.4023	2.3094	1.3633	1.1956	2.1619	2.1345	2.9009	3.3399	3.1467	2.8911
C2	1.5269		1.5310	2.3814	2.3553	2.4580	1.0903	1.0963	2.1700	2.2139	3.3179	2.8906
C3	2.4023	1.5310		1.5377	2.3725	3.5618	2.2269	2.1934	1.0940	1.0916	2.2170	2.1975
C4	2.3094	2.3814	1.5377		1.4366	3.4457	3.3282	2.8902	2.1721	2.1974	1.0918	1.0968
O5	1.3633	2.3553	2.3725	1.4366		2.2429	3.2029	2.9408	2.8624	3.2961	2.0533	2.0666
O6	1.1956	2.4580	3.5618	3.4457	2.2429		2.7357	2.8871	3.9494	4.4889	4.2025	3.9644
H7	2.1619	1.0903	2.2269	3.3282	3.2029	2.7357		1.7640	2.4363	2.8255	4.1371	3.9473
H8	2.1345	1.0963	2.1934	2.8902	2.9408	2.8871	1.7640		3.0597	2.4539	3.9420	3.0032
H9	2.9009	2.1700	1.0940	2.1721	2.8624	3.9494	2.4363	3.0597		1.7686	2.4130	3.0599
H10	3.3399	2.2139	1.0916	2.1974	3.2961	4.4889	2.8255	2.4539	1.7686		2.7864	2.4315
H11	3.1467	3.3179	2.2170	1.0918	2.0533	4.2025	4.1371	3.9420	2.4130	2.7864		1.7776
H12	2.8911	2.8906	2.1975	1.0968	2.0666	3.9644	3.9473	3.0032	3.0599	2.4315	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.550	C1	C2	H7	110.270
C1	C2	H8	107.787	C1	O5	C4	111.114
C2	C1	O5	109.028	C2	C1	O6	128.660
C2	C3	C4	101.798	C2	C3	H9	110.404
C2	C3	H10	114.118	C3	C2	H7	115.290
C3	C2	H8	112.145	C3	C4	O5	105.765
C3	C4	H11	113.865	C3	C4	H12	111.958
C4	C3	H9	110.111	C4	C3	H10	112.280
O5	C1	O6	122.311	O5	C4	H11	107.828
O5	C4	H12	108.583	H7	C2	H8	107.555
H9	C3	H10	108.041	H11	C4	H12	108.619

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.433
2	C	-0.349
3	C	-0.231
4	C	-0.073
5	O	-0.214
6	O	-0.332
7	H	0.142
8	H	0.140
9	H	0.124
10	H	0.117
11	H	0.127
12	H	0.117

	x	y	z	Total
	-4.076	1.376	0.359	4.317
CHELPG
AIM
ESP

	x	y	z
x	8.146	0.415	-0.090
y	0.415	6.655	0.018
z	-0.090	0.018	5.567

<r²>	139.971
(<r²>)^1/2	11.831

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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