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	hartrees
Energy at 0K	-306.042392
Energy at 298.15K
HF Energy	-306.042392
Nuclear repulsion energy	236.086984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3058	24.09
2	A	3092	3049	6.22
3	A	3078	3036	12.45
4	A	3020	2978	21.19
5	A	3010	2969	34.68
6	A	3003	2962	6.03
7	A	1749	1725	279.73
8	A	1509	1489	0.62
9	A	1493	1473	6.83
10	A	1464	1443	11.79
11	A	1346	1327	3.37
12	A	1331	1313	0.18
13	A	1291	1273	4.09
14	A	1228	1211	3.74
15	A	1197	1181	1.79
16	A	1155	1140	2.51
17	A	1104	1089	144.92
18	A	1081	1066	44.64
19	A	1028	1014	21.49
20	A	951	937	44.21
21	A	918	905	11.48
22	A	882	870	10.71
23	A	848	836	37.08
24	A	776	765	9.04
25	A	651	642	2.84
26	A	620	611	5.77
27	A	510	503	2.33
28	A	462	455	2.19
29	A	198	195	3.22
30	A	149	147	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.903	0.003	0.003
C2	-0.016	1.215	0.170
C3	-1.411	0.688	-0.221
C4	-1.321	-0.814	0.128
O5	0.117	-1.168	-0.044
O6	2.133	-0.038	-0.070
H7	0.345	2.051	-0.446
H8	0.024	1.538	1.227
H9	-1.577	0.816	-1.304
H10	-2.235	1.187	0.312
H11	-1.894	-1.471	-0.540
H12	-1.594	-1.022	1.177

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5296	2.4237	2.3722	1.4109	1.2331	2.1700	2.1513	2.9190	3.3686	3.2077	2.9432
C2	1.5296		1.5416	2.4122	2.3955	2.4991	1.0999	1.1066	2.1833	2.2241	3.3529	2.9166
C3	2.4237	1.5416		1.5445	2.4102	3.6212	2.2348	2.2086	1.1035	1.1012	2.2351	2.2160
C4	2.3722	2.4122	1.5445		1.4903	3.5453	3.3637	2.9237	2.1853	2.2084	1.0985	1.1037
O5	1.4109	2.3955	2.4102	1.4903		2.3112	3.2520	2.9912	2.8970	3.3477	2.0929	2.1070
O6	1.2331	2.4991	3.6212	3.5453	2.3112		2.7760	2.9355	4.0024	4.5533	4.3000	4.0512
H7	2.1700	1.0999	2.2348	3.3637	3.2520	2.7760		1.7793	2.4402	2.8247	4.1746	3.9798
H8	2.1513	1.1066	2.2086	2.9237	2.9912	2.9355	1.7793		3.0805	2.4625	3.9819	3.0288
H9	2.9190	2.1833	1.1035	2.1853	2.8970	4.0024	2.4402	3.0805		1.7840	2.4324	3.0881
H10	3.3686	2.2241	1.1012	2.2084	3.3477	4.5533	2.8247	2.4625	1.7840		2.8126	2.4581
H11	3.2077	3.3529	2.2351	1.0985	2.0929	4.3000	4.1746	3.9819	2.4324	2.8126		1.8002
H12	2.9432	2.9166	2.2160	1.1037	2.1070	4.0512	3.9798	3.0288	3.0881	2.4581	1.8002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.217	C1	C2	H7	110.156
C1	C2	H8	108.312	C1	O5	C4	109.670
C2	C1	O5	109.033	C2	C1	O6	129.219
C2	C3	C4	102.822	C2	C3	H9	110.158
C2	C3	H10	113.574	C3	C2	H7	114.533
C3	C2	H8	111.980	C3	C4	O5	105.142
C3	C4	H11	114.427	C3	C4	H12	112.536
C4	C3	H9	110.113	C4	C3	H10	112.085
O5	C1	O6	121.742	O5	C4	H11	106.914
O5	C4	H12	107.702	H7	C2	H8	107.491
H9	C3	H10	108.030	H11	C4	H12	109.655

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

using model chemistry: PBEPBE/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	0.475
2	C	-0.374
3	C	-0.334
4	C	-0.087
5	O	-0.425
6	O	-0.373
7	H	0.200
8	H	0.201
9	H	0.182
10	H	0.170
11	H	0.186
12	H	0.178

	x	y	z	Total
	-4.506	1.877	0.439	4.901
CHELPG
AIM
ESP

	x	y	z
x	8.416	0.541	-0.145
y	0.541	6.412	0.049
z	-0.145	0.049	5.204

<r²>	144.550
(<r²>)^1/2	12.023

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

using model chemistry: PBEPBE/6-31G

States and conformations

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