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	hartrees
Energy at 0K	-304.716359
Energy at 298.15K
HF Energy	-304.716359
Nuclear repulsion energy	238.463735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3206	5.09
2	A	3198	3198	15.24
3	A	3186	3186	6.00
4	A	3130	3130	11.37
5	A	3115	3115	31.65
6	A	3108	3108	3.23
7	A	1882	1882	294.25
8	A	1581	1581	0.93
9	A	1555	1555	10.18
10	A	1519	1519	15.35
11	A	1409	1409	1.28
12	A	1394	1394	1.97
13	A	1351	1351	9.18
14	A	1293	1293	7.10
15	A	1252	1252	4.73
16	A	1216	1216	2.80
17	A	1152	1152	194.36
18	A	1128	1128	46.74
19	A	1052	1052	24.93
20	A	1016	1016	50.54
21	A	946	946	2.25
22	A	920	920	14.53
23	A	896	896	15.34
24	A	795	795	6.06
25	A	687	687	6.79
26	A	645	645	4.20
27	A	539	539	2.30
28	A	483	483	2.70
29	A	216	216	3.81
30	A	149	149	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.898	0.003	0.004
C2	-0.029	1.210	0.186
C3	-1.402	0.674	-0.244
C4	-1.294	-0.817	0.139
O5	0.126	-1.151	-0.045
O6	2.105	-0.029	-0.076
H7	0.334	2.052	-0.401
H8	-0.025	1.487	1.247
H9	-1.519	0.773	-1.326
H10	-2.237	1.165	0.256
H11	-1.875	-1.477	-0.502
H12	-1.559	-0.977	1.188

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5328	2.4089	2.3440	1.3890	1.2105	2.1643	2.1446	2.8644	3.3532	3.1839	2.8974
C2	1.5328		1.5355	2.3901	2.3772	2.4813	1.0894	1.0962	2.1679	2.2101	3.3322	2.8508
C3	2.4089	1.5355		1.5440	2.3887	3.5811	2.2223	2.1863	1.0930	1.0902	2.2181	2.1915
C4	2.3440	2.3901	1.5440		1.4698	3.4961	3.3435	2.8546	2.1740	2.1983	1.0884	1.0934
O5	1.3890	2.3772	2.3887	1.4698		2.2758	3.2299	2.9413	2.8368	3.3222	2.0784	2.0944
O6	1.2105	2.4813	3.5811	3.4961	2.2758		2.7519	2.9302	3.9167	4.5159	4.2573	3.9902
H7	2.1643	1.0894	2.2223	3.3435	3.2299	2.7519		1.7788	2.4348	2.7989	4.1654	3.9099
H8	2.1446	1.0962	2.1863	2.8546	2.9413	2.9302	1.7788		3.0600	2.4453	3.9078	2.9033
H9	2.8644	2.1679	1.0930	2.1740	2.8368	3.9167	2.4348	3.0600		1.7818	2.4224	3.0634
H10	3.3532	2.2101	1.0902	2.1983	3.3222	4.5159	2.7989	2.4453	1.7818		2.7724	2.4324
H11	3.1839	3.3322	2.2181	1.0884	2.0784	4.2573	4.1654	3.9078	2.4224	2.7724		1.7907
H12	2.8974	2.8508	2.1915	1.0934	2.0944	3.9902	3.9099	2.9033	3.0634	2.4324	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.460	C1	C2	H7	110.102
C1	C2	H8	108.179	C1	O5	C4	110.121
C2	C1	O5	108.799	C2	C1	O6	129.141
C2	C3	C4	101.815	C2	C3	H9	109.986
C2	C3	H10	113.557	C3	C2	H7	114.624
C3	C2	H8	111.255	C3	C4	O5	104.828
C3	C4	H11	113.709	C3	C4	H12	111.242
C4	C3	H9	109.880	C4	C3	H10	111.983
O5	C1	O6	122.055	O5	C4	H11	107.738
O5	C4	H12	108.697	H7	C2	H8	108.954
H9	C3	H10	109.404	H11	C4	H12	110.317

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

using model chemistry: wB97X-D/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	0.698
2	C	-0.550
3	C	-0.478
4	C	-0.172
5	O	-0.508
6	O	-0.481
7	H	0.266
8	H	0.264
9	H	0.246
10	H	0.236
11	H	0.247
12	H	0.233

	x	y	z	Total
	-4.337	1.788	0.466	4.714
CHELPG
AIM
ESP

	x	y	z
x	7.404	0.500	-0.138
y	0.500	5.673	0.033
z	-0.138	0.033	4.777

<r²>	141.756
(<r²>)^1/2	11.906

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

using model chemistry: wB97X-D/3-21G

States and conformations

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