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	hartrees
Energy at 0K	-306.404306
Energy at 298.15K
HF Energy	-306.404306
Nuclear repulsion energy	241.143724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3030	7.53
2	A	3137	3016	17.08
3	A	3121	3000	20.48
4	A	3076	2958	18.45
5	A	3067	2949	5.33
6	A	3043	2926	42.73
7	A	1901	1827	369.54
8	A	1521	1462	0.72
9	A	1491	1433	5.49
10	A	1456	1400	7.51
11	A	1399	1345	21.30
12	A	1339	1288	2.82
13	A	1300	1249	10.44
14	A	1259	1210	7.54
15	A	1218	1171	24.60
16	A	1196	1150	1.87
17	A	1180	1134	187.22
18	A	1095	1052	31.11
19	A	1083	1041	48.06
20	A	1019	979	13.56
21	A	948	911	3.26
22	A	895	861	7.65
23	A	880	846	11.21
24	A	811	780	3.37
25	A	688	662	4.43
26	A	640	615	4.53
27	A	534	513	2.46
28	A	490	471	3.46
29	A	203	195	1.54
30	A	148	142	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.885	-0.000	0.003
C2	-0.029	1.205	0.167
C3	-1.402	0.665	-0.217
C4	-1.257	-0.822	0.126
O5	0.129	-1.128	-0.042
O6	2.077	-0.028	-0.072
H7	0.332	2.038	-0.437
H8	0.014	1.516	1.218
H9	-1.574	0.788	-1.291
H10	-2.233	1.134	0.314
H11	-1.829	-1.484	-0.529
H12	-1.539	-1.032	1.165

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5219	2.3926	2.2982	1.3587	1.1948	2.1579	2.1289	2.8888	3.3325	3.1386	2.8798
C2	1.5219		1.5251	2.3706	2.3480	2.4525	1.0905	1.0965	2.1649	2.2097	3.3097	2.8775
C3	2.3926	1.5251		1.5323	2.3641	3.5510	2.2233	2.1890	1.0943	1.0918	2.2122	2.1924
C4	2.2982	2.3706	1.5323		1.4297	3.4338	3.3201	2.8766	2.1678	2.1936	1.0924	1.0973
O5	1.3587	2.3480	2.3641	1.4297		2.2379	3.1974	2.9311	2.8515	3.2896	2.0485	2.0619
O6	1.1948	2.4525	3.5510	3.4338	2.2379		2.7294	2.8815	3.9350	4.4807	4.1938	3.9523
H7	2.1579	1.0905	2.2233	3.3201	3.1974	2.7294		1.7640	2.4341	2.8211	4.1330	3.9360
H8	2.1289	1.0965	2.1890	2.8766	2.9311	2.8815	1.7640		3.0572	2.4521	3.9302	2.9843
H9	2.8888	2.1649	1.0943	2.1678	2.8515	3.9350	2.4341	3.0572		1.7689	2.4096	3.0570
H10	3.3325	2.2097	1.0918	2.1936	3.2896	4.4807	2.8211	2.4521	1.7689		2.7794	2.4278
H11	3.1386	3.3097	2.2122	1.0924	2.0485	4.1938	4.1330	3.9302	2.4096	2.7794		1.7774
H12	2.8798	2.8775	2.1924	1.0973	2.0619	3.9523	3.9360	2.9843	3.0570	2.4278	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.479	C1	C2	H7	110.288
C1	C2	H8	107.681	C1	O5	C4	110.985
C2	C1	O5	109.060	C2	C1	O6	128.645
C2	C3	C4	101.670	C2	C3	H9	110.398
C2	C3	H10	114.192	C3	C2	H7	115.417
C3	C2	H8	112.192	C3	C4	O5	105.852
C3	C4	H11	113.827	C3	C4	H12	111.902
C4	C3	H9	110.122	C4	C3	H10	112.337
O5	C1	O6	122.293	O5	C4	H11	107.883
O5	C4	H12	108.646	H7	C2	H8	107.524
H9	C3	H10	108.029	H11	C4	H12	108.523

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

using model chemistry: B3PW91/6-31G(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	0.468
2	C	-0.403
3	C	-0.289
4	C	-0.106
5	O	-0.239
6	O	-0.353
7	H	0.170
8	H	0.167
9	H	0.151
10	H	0.144
11	H	0.151
12	H	0.140

	x	y	z	Total
	-4.093	1.371	0.366	4.332
CHELPG
AIM
ESP

	x	y	z
x	8.134	0.411	-0.087
y	0.411	6.658	0.017
z	-0.087	0.017	5.577

<r²>	139.092
(<r²>)^1/2	11.794

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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