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	hartrees
Energy at 0K	-306.487650
Energy at 298.15K
HF Energy	-306.487650
Nuclear repulsion energy	241.547342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3002	6.33
2	A	3122	2989	20.26
3	A	3113	2980	15.31
4	A	3064	2933	19.04
5	A	3054	2924	4.41
6	A	3040	2910	38.01
7	A	1872	1792	438.46
8	A	1522	1457	1.45
9	A	1494	1430	7.51
10	A	1458	1396	9.26
11	A	1396	1337	20.49
12	A	1339	1282	1.55
13	A	1302	1246	8.97
14	A	1261	1207	8.51
15	A	1220	1167	18.18
16	A	1197	1146	1.97
17	A	1178	1127	206.23
18	A	1093	1046	15.82
19	A	1076	1030	72.56
20	A	1017	974	16.17
21	A	945	904	3.79
22	A	895	856	9.19
23	A	879	841	15.34
24	A	810	775	3.82
25	A	688	658	4.31
26	A	640	613	4.62
27	A	534	511	3.14
28	A	493	472	3.28
29	A	203	194	1.76
30	A	147	141	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.884	-0.002	0.003
C2	-0.026	1.201	0.164
C3	-1.400	0.665	-0.214
C4	-1.261	-0.818	0.126
O5	0.128	-1.126	-0.045
O6	2.075	-0.029	-0.070
H7	0.335	2.029	-0.443
H8	0.024	1.514	1.211
H9	-1.577	0.792	-1.283
H10	-2.222	1.136	0.323
H11	-1.829	-1.477	-0.529
H12	-1.535	-1.031	1.163

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5170	2.3888	2.2979	1.3554	1.1935	2.1506	2.1206	2.8877	3.3235	3.1331	2.8731
C2	1.5170		1.5225	2.3677	2.3419	2.4454	1.0877	1.0937	2.1608	2.2035	3.3023	2.8737
C3	2.3888	1.5225		1.5282	2.3602	3.5460	2.2182	2.1856	1.0913	1.0891	2.2074	2.1886
C4	2.2979	2.3677	1.5282		1.4325	3.4332	3.3129	2.8752	2.1625	2.1868	1.0887	1.0937
O5	1.3554	2.3419	2.3602	1.4325		2.2350	3.1868	2.9253	2.8490	3.2826	2.0459	2.0575
O6	1.1935	2.4454	3.5460	3.4332	2.2350		2.7206	2.8680	3.9347	4.4695	4.1888	3.9438
H7	2.1506	1.0877	2.2182	3.3129	3.1868	2.7206		1.7597	2.4275	2.8147	4.1207	3.9289
H8	2.1206	1.0937	2.1856	2.8752	2.9253	2.8680	1.7597		3.0505	2.4451	3.9249	2.9845
H9	2.8877	2.1608	1.0913	2.1625	2.8490	3.9347	2.4275	3.0505		1.7645	2.4037	3.0506
H10	3.3235	2.2035	1.0891	2.1868	3.2826	4.4695	2.8147	2.4451	1.7645		2.7761	2.4233
H11	3.1331	3.3023	2.2074	1.0887	2.0459	4.1888	4.1207	3.9249	2.4037	2.7761		1.7743
H12	2.8731	2.8737	2.1886	1.0937	2.0575	3.9438	3.9289	2.9845	3.0506	2.4233	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.608	C1	C2	H7	110.221
C1	C2	H8	107.528	C1	O5	C4	110.989
C2	C1	O5	109.104	C2	C1	O6	128.498
C2	C3	C4	101.810	C2	C3	H9	110.433
C2	C3	H10	114.044	C3	C2	H7	115.376
C3	C2	H8	112.279	C3	C4	O5	105.678
C3	C4	H11	113.969	C3	C4	H12	112.116
C4	C3	H9	110.170	C4	C3	H10	112.251
O5	C1	O6	122.397	O5	C4	H11	107.704
O5	C4	H12	108.325	H7	C2	H8	107.554
H9	C3	H10	108.048	H11	C4	H12	108.782

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	1.083
2	C	-0.376
3	C	-0.235
4	C	0.136
5	O	-0.686
6	O	-0.772
7	H	0.142
8	H	0.167
9	H	0.149
10	H	0.129
11	H	0.129
12	H	0.133

	x	y	z	Total
	-4.450	1.505	0.395	4.714
CHELPG
AIM
ESP

	x	y	z
x	9.224	0.313	-0.073
y	0.313	7.679	0.023
z	-0.073	0.023	6.230

<r²>	139.256
(<r²>)^1/2	11.801

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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