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	hartrees
Energy at 0K	-306.152327
Energy at 298.15K
HF Energy	-306.152327
Nuclear repulsion energy	238.932090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3056	6.12
2	A	3059	3041	18.70
3	A	3045	3027	21.48
4	A	2997	2980	19.81
5	A	2986	2969	6.19
6	A	2958	2940	45.55
7	A	1830	1819	338.24
8	A	1444	1436	0.49
9	A	1418	1410	6.71
10	A	1382	1374	8.14
11	A	1333	1325	18.34
12	A	1289	1282	3.13
13	A	1245	1238	11.43
14	A	1205	1198	4.23
15	A	1169	1162	16.74
16	A	1142	1136	3.62
17	A	1119	1112	164.25
18	A	1047	1040	19.42
19	A	1031	1025	52.83
20	A	981	975	25.56
21	A	923	918	3.23
22	A	864	859	8.61
23	A	846	841	18.20
24	A	784	780	3.52
25	A	661	657	3.02
26	A	615	612	3.67
27	A	511	508	1.67
28	A	472	469	2.47
29	A	213	212	1.71
30	A	153	152	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	0.004	0.005
C2	-0.034	1.210	0.178
C3	-1.405	0.668	-0.234
C4	-1.272	-0.818	0.134
O5	0.126	-1.145	-0.045
O6	2.098	-0.027	-0.076
H7	0.339	2.067	-0.410
H8	-0.005	1.503	1.251
H9	-1.547	0.777	-1.329
H10	-2.260	1.154	0.273
H11	-1.862	-1.498	-0.509
H12	-1.546	-1.009	1.196

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5296	2.4020	2.3176	1.3815	1.2100	2.1756	2.1450	2.8842	3.3654	3.1781	2.8954
C2	1.5296		1.5303	2.3758	2.3706	2.4781	1.1050	1.1118	2.1786	2.2287	3.3384	2.8707
C3	2.4020	1.5303		1.5370	2.3807	3.5748	2.2427	2.2043	1.1092	1.1066	2.2312	2.2084
C4	2.3176	2.3758	1.5370		1.4467	3.4678	3.3490	2.8698	2.1816	2.2104	1.1068	1.1129
O5	1.3815	2.3706	2.3807	1.4467		2.2671	3.2401	2.9505	2.8532	3.3290	2.0718	2.0863
O6	1.2100	2.4781	3.5748	3.4678	2.2671		2.7554	2.9196	3.9371	4.5291	4.2465	3.9823
H7	2.1756	1.1050	2.2427	3.3490	3.2401	2.7554		1.7871	2.4630	2.8384	4.1913	3.9488
H8	2.1450	1.1118	2.2043	2.8698	2.9505	2.9196	1.7871		3.0912	2.4825	3.9433	2.9468
H9	2.8842	2.1786	1.1092	2.1816	2.8532	3.9371	2.4630	3.0912		1.7934	2.4386	3.0923
H10	3.3654	2.2287	1.1066	2.2104	3.3290	4.5291	2.8384	2.4825	1.7934		2.7938	2.4579
H11	3.1781	3.3384	2.2312	1.1068	2.0718	4.2465	4.1913	3.9433	2.4386	2.7938		1.8020
H12	2.8954	2.8707	2.2084	1.1129	2.0863	3.9823	3.9488	2.9468	3.0923	2.4579	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.446	C1	C2	H7	110.298
C1	C2	H8	107.546	C1	O5	C4	110.036
C2	C1	O5	108.941	C2	C1	O6	129.156
C2	C3	C4	101.534	C2	C3	H9	110.237
C2	C3	H10	114.432	C3	C2	H7	115.704
C3	C2	H8	112.117	C3	C4	O5	105.821
C3	C4	H11	114.132	C3	C4	H12	111.901
C4	C3	H9	110.013	C4	C3	H10	112.449
O5	C1	O6	121.902	O5	C4	H11	107.714
O5	C4	H12	108.487	H7	C2	H8	107.446
H9	C3	H10	108.061	H11	C4	H12	108.547

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

using model chemistry: PBEPBE/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	0.138
2	C	-0.068
3	C	-0.067
4	C	0.112
5	O	-0.207
6	O	-0.190
7	H	0.054
8	H	0.065
9	H	0.046
10	H	0.032
11	H	0.043
12	H	0.041

	x	y	z	Total
	-3.858	1.335	0.368	4.099
CHELPG
AIM
ESP

	x	y	z
x	8.457	0.492	-0.104
y	0.492	6.866	0.015
z	-0.104	0.015	5.645

<r²>	141.301
(<r²>)^1/2	11.887

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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