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	hartrees
Energy at 0K	-304.805993
Energy at 298.15K
HF Energy	-304.805993
Nuclear repulsion energy	237.361187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3051	12.50
2	A	3155	3044	15.96
3	A	3146	3035	9.78
4	A	3094	2985	15.44
5	A	3072	2965	35.19
6	A	3071	2963	4.08
7	A	1838	1773	270.82
8	A	1571	1516	0.78
9	A	1547	1493	6.49
10	A	1518	1465	11.00
11	A	1389	1340	1.78
12	A	1379	1330	0.70
13	A	1339	1292	5.85
14	A	1279	1234	5.39
15	A	1235	1192	2.79
16	A	1196	1154	2.82
17	A	1125	1085	48.93
18	A	1100	1061	167.17
19	A	1026	990	16.35
20	A	986	952	53.08
21	A	928	895	2.02
22	A	899	867	15.30
23	A	877	846	24.05
24	A	774	747	6.36
25	A	671	648	5.86
26	A	633	610	3.52
27	A	532	513	2.22
28	A	473	456	2.31
29	A	208	201	3.45
30	A	149	143	0.15

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	2.058	-0.400
H8	-0.022	1.494	1.248
H9	-1.523	0.779	-1.327
H10	-2.242	1.174	0.255
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		1.5376	2.4197	2.3609	1.4021	1.2143	2.1693	2.1498	2.8744	3.3655	3.1995	2.9194
C2	1.5376		1.5406	2.4015	2.3905	2.4914	1.0904	1.0974	2.1718	2.2163	3.3428	2.8681
C3	2.4197	1.5406		1.5488	2.4019	3.5960	2.2279	2.1917	1.0939	1.0913	2.2236	2.1980
C4	2.3609	2.4015	1.5488		1.4808	3.5162	3.3555	2.8681	2.1775	2.2044	1.0896	1.0945
O5	1.4021	2.3905	2.4019	1.4808		2.2892	3.2455	2.9547	2.8503	3.3370	2.0879	2.1055
O6	1.2143	2.4914	3.5960	3.5162	2.2892		2.7622	2.9404	3.9305	4.5323	4.2757	4.0167
H7	2.1693	1.0904	2.2279	3.3555	3.2455	2.7622		1.7784	2.4398	2.8037	4.1760	3.9271
H8	2.1498	1.0974	2.1917	2.8681	2.9547	2.9404	1.7784		3.0645	2.4527	3.9215	2.9252
H9	2.8744	2.1718	1.0939	2.1775	2.8503	3.9305	2.4398	3.0645		1.7819	2.4252	3.0679
H10	3.3655	2.2163	1.0913	2.2044	3.3370	4.5323	2.8037	2.4527	1.7819		2.7800	2.4401
H11	3.1995	3.3428	2.2236	1.0896	2.0879	4.2757	4.1760	3.9215	2.4252	2.7800		1.7909
H12	2.9194	2.8681	2.1980	1.0945	2.1055	4.0167	3.9271	2.9252	3.0679	2.4401	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.644	C1	C2	H7	110.105
C1	C2	H8	108.183	C1	O5	C4	109.926
C2	C1	O5	108.725	C2	C1	O6	129.359
C2	C3	C4	102.036	C2	C3	H9	109.892
C2	C3	H10	113.625	C3	C2	H7	114.647
C3	C2	H8	111.257	C3	C4	O5	104.875
C3	C4	H11	113.733	C3	C4	H12	111.350
C4	C3	H9	109.767	C4	C3	H10	112.056
O5	C1	O6	121.911	O5	C4	H11	107.667
O5	C4	H12	108.755	H7	C2	H8	108.756
H9	C3	H10	109.262	H11	C4	H12	110.160

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

using model chemistry: B3LYPultrafine/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	-0.141
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	1.724	0.436	4.511
CHELPG
AIM
ESP

	x	y	z
x	7.577	0.517	-0.142
y	0.517	5.797	0.037
z	-0.142	0.037	4.803

<r²>	142.971
(<r²>)^1/2	11.957

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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