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	hartrees
Energy at 0K	-304.465845
Energy at 298.15K
HF Energy	-304.465845
Nuclear repulsion energy	238.480580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3063	6.16
2	A	3182	3056	12.89
3	A	3174	3048	8.22
4	A	3114	2991	12.65
5	A	3092	2970	15.00
6	A	3091	2969	19.65
7	A	1872	1797	284.57
8	A	1566	1504	1.01
9	A	1538	1477	9.55
10	A	1507	1447	14.63
11	A	1393	1338	1.72
12	A	1382	1327	1.25
13	A	1341	1288	8.36
14	A	1285	1234	7.00
15	A	1241	1192	4.56
16	A	1203	1155	3.09
17	A	1144	1099	187.17
18	A	1117	1073	39.68
19	A	1053	1011	24.37
20	A	1009	969	49.23
21	A	945	908	2.54
22	A	913	877	13.24
23	A	891	855	17.40
24	A	794	763	5.93
25	A	683	656	6.46
26	A	637	611	3.77
27	A	532	511	1.94
28	A	479	460	2.62
29	A	218	209	3.72
30	A	151	145	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.897	0.004	0.005
C2	-0.029	1.206	0.192
C3	-1.396	0.674	-0.253
C4	-1.296	-0.812	0.142
O5	0.122	-1.153	-0.045
O6	2.106	-0.030	-0.079
H7	0.339	2.059	-0.380
H8	-0.035	1.469	1.259
H9	-1.493	0.762	-1.340
H10	-2.241	1.173	0.228
H11	-1.885	-1.477	-0.490
H12	-1.560	-0.960	1.195

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5298	2.4034	2.3442	1.3929	1.2122	2.1641	2.1425	2.8451	3.3559	3.1897	2.8952
C2	1.5298		1.5330	2.3833	2.3756	2.4825	1.0910	1.0985	2.1651	2.2116	3.3325	2.8355
C3	2.4034	1.5330		1.5407	2.3844	3.5767	2.2242	2.1842	1.0950	1.0919	2.2182	2.1896
C4	2.3442	2.3833	1.5407		1.4707	3.4980	3.3450	2.8354	2.1707	2.1995	1.0902	1.0955
O5	1.3929	2.3756	2.3844	1.4707		2.2797	3.2363	2.9321	2.8194	3.3262	2.0808	2.0984
O6	1.2122	2.4825	3.5767	3.4980	2.2797		2.7524	2.9366	3.8945	4.5204	4.2644	3.9908
H7	2.1641	1.0910	2.2242	3.3450	3.2363	2.7524		1.7814	2.4418	2.7946	4.1783	3.8988
H8	2.1425	1.0985	2.1842	2.8354	2.9321	2.9366	1.7814		3.0628	2.4526	3.8933	2.8685
H9	2.8451	2.1651	1.0950	2.1707	2.8194	3.8945	2.4418	3.0628		1.7850	2.4260	3.0655
H10	3.3559	2.2116	1.0919	2.1995	3.3262	4.5204	2.7946	2.4526	1.7850		2.7682	2.4391
H11	3.1897	3.3325	2.2182	1.0902	2.0808	4.2644	4.1783	3.8933	2.4260	2.7682		1.7929
H12	2.8952	2.8355	2.1896	1.0955	2.0984	3.9908	3.8988	2.8685	3.0655	2.4391	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.387	C1	C2	H7	110.203
C1	C2	H8	108.080	C1	O5	C4	109.866
C2	C1	O5	108.654	C2	C1	O6	129.378
C2	C3	C4	101.675	C2	C3	H9	109.822
C2	C3	H10	113.757	C3	C2	H7	114.863
C3	C2	H8	111.126	C3	C4	O5	104.681
C3	C4	H11	113.844	C3	C4	H12	111.194
C4	C3	H9	109.727	C4	C3	H10	112.200
O5	C1	O6	121.963	O5	C4	H11	107.758
O5	C4	H12	108.830	H7	C2	H8	108.900
H9	C3	H10	109.420	H11	C4	H12	110.228

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

using model chemistry: PBE1PBE/3-21G

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	0.694
2	C	-0.564
3	C	-0.492
4	C	-0.186
5	O	-0.497
6	O	-0.479
7	H	0.270
8	H	0.271
9	H	0.253
10	H	0.241
11	H	0.251
12	H	0.238

	x	y	z	Total
	-4.247	1.763	0.467	4.622
CHELPG
AIM
ESP

	x	y	z
x	7.497	0.503	-0.141
y	0.503	5.746	0.037
z	-0.141	0.037	4.801

<r²>	141.696
(<r²>)^1/2	11.904

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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