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	hartrees
Energy at 0K	-304.491674
Energy at 298.15K
HF Energy	-304.491674
Nuclear repulsion energy	238.503552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3062	5.79
2	A	3182	3054	14.07
3	A	3173	3046	8.28
4	A	3114	2989	13.01
5	A	3093	2969	31.92
6	A	3091	2967	3.24
7	A	1871	1796	283.82
8	A	1568	1505	1.01
9	A	1540	1478	9.43
10	A	1509	1448	14.60
11	A	1393	1337	1.61
12	A	1383	1328	1.26
13	A	1342	1289	8.28
14	A	1286	1234	6.70
15	A	1242	1192	4.29
16	A	1203	1155	3.06
17	A	1142	1096	175.63
18	A	1117	1073	49.86
19	A	1051	1009	23.13
20	A	1007	967	50.90
21	A	945	907	2.47
22	A	913	876	13.59
23	A	890	855	18.59
24	A	794	762	6.10
25	A	683	656	6.37
26	A	638	612	3.78
27	A	533	511	1.96
28	A	480	460	2.56
29	A	218	209	3.70
30	A	152	146	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.897	0.003	0.005
C2	-0.029	1.206	0.192
C3	-1.396	0.675	-0.252
C4	-1.297	-0.811	0.142
O5	0.122	-1.153	-0.044
O6	2.106	-0.031	-0.079
H7	0.340	2.058	-0.381
H8	-0.033	1.470	1.258
H9	-1.494	0.764	-1.338
H10	-2.239	1.174	0.230
H11	-1.885	-1.475	-0.493
H12	-1.562	-0.961	1.194

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5292	2.4033	2.3450	1.3931	1.2118	2.1634	2.1417	2.8462	3.3552	3.1896	2.8970
C2	1.5292		1.5326	2.3834	2.3751	2.4815	1.0906	1.0982	2.1644	2.2109	3.3316	2.8373
C3	2.4033	1.5326		1.5402	2.3845	3.5763	2.2233	2.1837	1.0946	1.0916	2.2174	2.1892
C4	2.3450	2.3834	1.5402		1.4713	3.4985	3.3443	2.8367	2.1700	2.1987	1.0898	1.0951
O5	1.3931	2.3751	2.3845	1.4713		2.2797	3.2356	2.9321	2.8210	3.3257	2.0812	2.0985
O6	1.2118	2.4815	3.5763	3.4985	2.2797		2.7516	2.9351	3.8955	4.5192	4.2641	3.9924
H7	2.1634	1.0906	2.2233	3.3443	3.2356	2.7516		1.7803	2.4404	2.7937	4.1763	3.8999
H8	2.1417	1.0982	2.1837	2.8367	2.9321	2.9351	1.7803		3.0615	2.4515	3.8940	2.8724
H9	2.8462	2.1644	1.0946	2.1700	2.8210	3.8955	2.4404	3.0615		1.7839	2.4245	3.0643
H10	3.3552	2.2109	1.0916	2.1987	3.3257	4.5192	2.7937	2.4515	1.7839		2.7679	2.4381
H11	3.1896	3.3316	2.2174	1.0898	2.0812	4.2641	4.1763	3.8940	2.4245	2.7679		1.7919
H12	2.8970	2.8373	2.1892	1.0951	2.0985	3.9924	3.8999	2.8724	3.0643	2.4381	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.434	C1	C2	H7	110.211
C1	C2	H8	108.085	C1	O5	C4	109.872
C2	C1	O5	108.645	C2	C1	O6	129.374
C2	C3	C4	101.726	C2	C3	H9	109.825
C2	C3	H10	113.757	C3	C2	H7	114.850
C3	C2	H8	111.137	C3	C4	O5	104.685
C3	C4	H11	113.844	C3	C4	H12	111.219
C4	C3	H9	109.734	C4	C3	H10	112.198
O5	C1	O6	121.975	O5	C4	H11	107.770
O5	C4	H12	108.825	H7	C2	H8	108.849
H9	C3	H10	109.368	H11	C4	H12	110.195

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

using model chemistry: HSEh1PBE/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	0.691
2	C	-0.559
3	C	-0.487
4	C	-0.183
5	O	-0.495
6	O	-0.477
7	H	0.268
8	H	0.268
9	H	0.251
10	H	0.238
11	H	0.249
12	H	0.236

	x	y	z	Total
	-4.239	1.757	0.464	4.612
CHELPG
AIM
ESP

	x	y	z
x	7.492	0.505	-0.141
y	0.505	5.740	0.037
z	-0.141	0.037	4.794

<r²>	141.677
(<r²>)^1/2	11.903

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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