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	hartrees
Energy at 0K	-306.433698
Energy at 298.15K
HF Energy	-306.433698
Nuclear repulsion energy	237.330622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3051	15.90
2	A	3049	3043	22.57
3	A	3037	3031	14.90
4	A	2991	2986	23.96
5	A	2979	2974	7.77
6	A	2970	2964	42.52
7	A	1753	1749	381.18
8	A	1469	1466	0.26
9	A	1447	1445	5.02
10	A	1415	1412	7.10
11	A	1328	1326	11.90
12	A	1287	1285	1.57
13	A	1246	1244	4.39
14	A	1205	1203	3.84
15	A	1166	1164	5.50
16	A	1148	1146	3.23
17	A	1093	1091	175.55
18	A	1052	1050	15.37
19	A	996	994	35.46
20	A	954	952	53.10
21	A	898	897	7.35
22	A	859	858	7.15
23	A	829	828	35.35
24	A	766	765	5.27
25	A	650	649	1.83
26	A	616	615	5.72
27	A	516	515	3.24
28	A	464	463	2.22
29	A	191	190	1.53
30	A	140	139	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.900	0.003	0.004
C2	-0.024	1.220	0.156
C3	-1.424	0.678	-0.205
C4	-1.292	-0.829	0.123
O5	0.131	-1.152	-0.047
O6	2.114	-0.031	-0.065
H7	0.333	2.044	-0.482
H8	0.037	1.561	1.208
H9	-1.625	0.818	-1.282
H10	-2.242	1.153	0.363
H11	-1.855	-1.490	-0.555
H12	-1.567	-1.060	1.170

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5363	2.4294	2.3476	1.3879	1.2158	2.1735	2.1501	2.9485	3.3654	3.1830	2.9282
C2	1.5363		1.5442	2.4104	2.3856	2.4863	1.1016	1.1070	2.1895	2.2290	3.3477	2.9338
C3	2.4294	1.5442		1.5486	2.4065	3.6106	2.2428	2.2154	1.1044	1.1032	2.2386	2.2208
C4	2.3476	2.4104	1.5486		1.4686	3.5029	3.3561	2.9417	2.1905	2.2110	1.1020	1.1067
O5	1.3879	2.3856	2.4065	1.4686		2.2778	3.2313	2.9899	2.9132	3.3329	2.0777	2.0908
O6	1.2158	2.4863	3.6106	3.5029	2.2778		2.7652	2.9093	4.0223	4.5338	4.2569	4.0160
H7	2.1735	1.1016	2.2428	3.3561	3.2313	2.7652		1.7829	2.4449	2.8536	4.1574	3.9967
H8	2.1501	1.1070	2.2154	2.9417	2.9899	2.9093	1.7829		3.0842	2.4645	3.9994	3.0722
H9	2.9485	2.1895	1.1044	2.1905	2.9132	4.0223	2.4449	3.0842		1.7886	2.4306	3.0889
H10	3.3654	2.2290	1.1032	2.2110	3.3329	4.5338	2.8536	2.4645	1.7886		2.8245	2.4498
H11	3.1830	3.3477	2.2386	1.1020	2.0777	4.2569	4.1574	3.9994	2.4306	2.8245		1.8016
H12	2.9282	2.9338	2.2208	1.1067	2.0908	4.0160	3.9967	3.0722	3.0889	2.4498	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.115	C1	C2	H7	109.874
C1	C2	H8	107.758	C1	O5	C4	110.505
C2	C1	O5	109.233	C2	C1	O6	128.857
C2	C3	C4	102.405	C2	C3	H9	110.409
C2	C3	H10	113.656	C3	C2	H7	114.891
C3	C2	H8	112.312	C3	C4	O5	105.767
C3	C4	H11	114.196	C3	C4	H12	112.452
C4	C3	H9	110.187	C4	C3	H10	111.879
O5	C1	O6	121.909	O5	C4	H11	106.986
O5	C4	H12	107.727	H7	C2	H8	107.653
H9	C3	H10	108.230	H11	C4	H12	109.315

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.498
2	C	0.866
3	C	1.103
4	C	1.415
5	O	-0.495
6	O	-0.501
7	H	-0.425
8	H	-0.412
9	H	-0.557
10	H	-0.445
11	H	-0.505
12	H	-0.542

	x	y	z	Total
	-4.427	1.533	0.369	4.700
CHELPG
AIM
ESP

	x	y	z
x	10.146	0.354	-0.089
y	0.354	8.447	0.036
z	-0.089	0.036	6.685

<r²>	144.048
(<r²>)^1/2	12.002

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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