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	hartrees
Energy at 0K	-306.247575
Energy at 298.15K
HF Energy	-306.247575
Nuclear repulsion energy	241.719702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3031	11.60
2	A	3149	3022	31.56
3	A	3138	3011	17.64
4	A	3083	2958	25.86
5	A	3072	2948	7.13
6	A	3063	2939	45.32
7	A	1907	1830	419.69
8	A	1540	1478	1.17
9	A	1509	1448	9.51
10	A	1475	1415	10.73
11	A	1412	1355	18.38
12	A	1356	1302	1.30
13	A	1318	1265	13.11
14	A	1278	1226	9.89
15	A	1235	1185	22.48
16	A	1212	1163	2.02
17	A	1190	1142	214.26
18	A	1108	1064	23.79
19	A	1093	1049	65.46
20	A	1025	983	17.33
21	A	956	918	3.38
22	A	907	871	10.16
23	A	890	854	14.45
24	A	820	787	4.52
25	A	692	664	5.06
26	A	644	618	4.56
27	A	535	513	2.78
28	A	496	476	3.61
29	A	215	206	2.36
30	A	154	147	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.883	-0.002	0.003
C2	-0.029	1.199	0.174
C3	-1.395	0.663	-0.227
C4	-1.258	-0.814	0.133
O5	0.126	-1.127	-0.047
O6	2.073	-0.027	-0.073
H7	0.338	2.039	-0.414
H8	0.004	1.495	1.228
H9	-1.545	0.774	-1.305
H10	-2.232	1.142	0.282
H11	-1.835	-1.485	-0.503
H12	-1.523	-1.006	1.179

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5177	2.3842	2.2936	1.3567	1.1922	2.1536	2.1254	2.8652	3.3306	3.1371	2.8599
C2	1.5177		1.5207	2.3583	2.3409	2.4456	1.0895	1.0959	2.1594	2.2064	3.3044	2.8460
C3	2.3842	1.5207		1.5262	2.3552	3.5387	2.2207	2.1834	1.0936	1.0912	2.2096	2.1856
C4	2.2936	2.3583	1.5262		1.4301	3.4287	3.3146	2.8502	2.1617	2.1901	1.0900	1.0954
O5	1.3567	2.3409	2.3552	1.4301		2.2363	3.1941	2.9183	2.8262	3.2887	2.0444	2.0581
O6	1.1922	2.4456	3.5387	3.4287	2.2363		2.7191	2.8796	3.9046	4.4749	4.1926	3.9312
H7	2.1536	1.0895	2.2207	3.3146	3.1941	2.7191		1.7620	2.4368	2.8100	4.1408	3.9078
H8	2.1254	1.0959	2.1834	2.8502	2.9183	2.8796	1.7620		3.0551	2.4534	3.9064	2.9306
H9	2.8652	2.1594	1.0936	2.1617	2.8262	3.9046	2.4368	3.0551		1.7680	2.4147	3.0556
H10	3.3306	2.2064	1.0912	2.1901	3.2887	4.4749	2.8100	2.4534	1.7680		2.7705	2.4328
H11	3.1371	3.3044	2.2096	1.0900	2.0444	4.1926	4.1408	3.9064	2.4147	2.7705		1.7766
H12	2.8599	2.8460	2.1856	1.0954	2.0581	3.9312	3.9078	2.9306	3.0556	2.4328	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.381	C1	C2	H7	110.305
C1	C2	H8	107.727	C1	O5	C4	110.748
C2	C1	O5	108.921	C2	C1	O6	128.564
C2	C3	C4	101.430	C2	C3	H9	110.316
C2	C3	H10	114.289	C3	C2	H7	115.608
C3	C2	H8	112.094	C3	C4	O5	105.577
C3	C4	H11	114.222	C3	C4	H12	111.909
C4	C3	H9	110.112	C4	C3	H10	112.537
O5	C1	O6	122.514	O5	C4	H11	107.668
O5	C4	H12	108.427	H7	C2	H8	107.462
H9	C3	H10	108.049	H11	C4	H12	108.772

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

using model chemistry: HSEh1PBE/6-311G*

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	0.439
2	C	-0.591
3	C	-0.504
4	C	-0.229
5	O	-0.279
6	O	-0.321
7	H	0.267
8	H	0.262
9	H	0.247
10	H	0.243
11	H	0.239
12	H	0.229

	x	y	z	Total
	-4.261	1.497	0.410	4.535
CHELPG
AIM
ESP

	x	y	z
x	8.113	0.444	-0.084
y	0.444	6.599	0.018
z	-0.084	0.018	5.501

<r²>	138.851
(<r²>)^1/2	11.784

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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