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	hartrees
Energy at 0K	-304.805988
Energy at 298.15K
HF Energy	-304.805988
Nuclear repulsion energy	237.365636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3051	11.71
2	A	3155	3045	16.70
3	A	3146	3036	9.88
4	A	3094	2986	15.42
5	A	3073	2965	35.25
6	A	3071	2964	4.11
7	A	1838	1774	270.88
8	A	1571	1516	0.77
9	A	1548	1494	6.44
10	A	1518	1464	11.07
11	A	1389	1340	1.71
12	A	1379	1331	0.76
13	A	1339	1292	5.85
14	A	1279	1234	5.43
15	A	1236	1192	2.80
16	A	1196	1154	2.80
17	A	1125	1086	48.46
18	A	1100	1061	167.41
19	A	1026	990	15.88
20	A	986	951	53.49
21	A	928	895	2.11
22	A	899	867	15.41
23	A	877	846	23.95
24	A	774	747	6.40
25	A	671	648	5.89
26	A	633	610	3.49
27	A	531	512	2.23
28	A	472	456	2.30
29	A	207	200	3.45
30	A	148	143	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.904	0.004	0.005
C2	-0.027	1.214	0.187
C3	-1.406	0.680	-0.244
C4	-1.305	-0.818	0.137
O5	0.124	-1.160	-0.042
O6	2.115	-0.031	-0.078
H7	0.337	2.059	-0.398
H8	-0.023	1.492	1.249
H9	-1.521	0.779	-1.327
H10	-2.242	1.174	0.254
H11	-1.886	-1.475	-0.510
H12	-1.578	-0.982	1.184

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5377	2.4196	2.3609	1.4021	1.2143	2.1696	2.1496	2.8735	3.3657	3.1994	2.9197
C2	1.5377		1.5406	2.4013	2.3904	2.4916	1.0904	1.0974	2.1718	2.2164	3.3427	2.8678
C3	2.4196	1.5406		1.5487	2.4018	3.5958	2.2280	2.1914	1.0939	1.0913	2.2235	2.1980
C4	2.3609	2.4013	1.5487		1.4808	3.5161	3.3556	2.8667	2.1774	2.2044	1.0896	1.0946
O5	1.4021	2.3904	2.4018	1.4808		2.2891	3.2460	2.9536	2.8496	3.3370	2.0878	2.1056
O6	1.2143	2.4916	3.5958	3.5161	2.2891		2.7626	2.9410	3.9293	4.5326	4.2755	4.0171
H7	2.1696	1.0904	2.2280	3.3556	3.2460	2.7626		1.7786	2.4403	2.8033	4.1765	3.9268
H8	2.1496	1.0974	2.1914	2.8667	2.9536	2.9410	1.7786		3.0646	2.4529	3.9203	2.9233
H9	2.8735	2.1718	1.0939	2.1774	2.8496	3.9293	2.4403	3.0646		1.7820	2.4252	3.0679
H10	3.3657	2.2164	1.0913	2.2044	3.3370	4.5326	2.8033	2.4529	1.7820		2.7797	2.4403
H11	3.1994	3.3427	2.2235	1.0896	2.0878	4.2755	4.1765	3.9203	2.4252	2.7797		1.7908
H12	2.9197	2.8678	2.1980	1.0946	2.1056	4.0171	3.9268	2.9233	3.0679	2.4403	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.631	C1	C2	H7	110.129
C1	C2	H8	108.166	C1	O5	C4	109.927
C2	C1	O5	108.715	C2	C1	O6	129.376
C2	C3	C4	102.025	C2	C3	H9	109.886
C2	C3	H10	113.630	C3	C2	H7	114.654
C3	C2	H8	111.232	C3	C4	O5	104.874
C3	C4	H11	113.729	C3	C4	H12	111.357
C4	C3	H9	109.763	C4	C3	H10	112.064
O5	C1	O6	121.903	O5	C4	H11	107.666
O5	C4	H12	108.767	H7	C2	H8	108.778
H9	C3	H10	109.268	H11	C4	H12	110.148

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

using model chemistry: B3LYP/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	0.666
2	C	-0.495
3	C	-0.427
4	C	-0.140
5	O	-0.482
6	O	-0.465
7	H	0.238
8	H	0.239
9	H	0.222
10	H	0.210
11	H	0.222
12	H	0.211

	x	y	z	Total
	-4.146	1.723	0.436	4.511
CHELPG
AIM
ESP

	x	y	z
x	7.577	0.517	-0.143
y	0.517	5.797	0.037
z	-0.143	0.037	4.804

<r²>	142.964
(<r²>)^1/2	11.957

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

using model chemistry: B3LYP/3-21G

States and conformations

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