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	hartrees
Energy at 0K	-306.642815
Energy at 298.15K
HF Energy	-306.642815
Nuclear repulsion energy	240.670630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3123	10.85
2	A	3113	3113	26.41
3	A	3102	3102	16.95
4	A	3054	3054	23.02
5	A	3043	3043	6.52
6	A	3034	3034	40.53
7	A	1838	1838	398.40
8	A	1533	1533	0.44
9	A	1507	1507	4.65
10	A	1473	1473	6.93
11	A	1395	1395	16.59
12	A	1344	1344	1.48
13	A	1304	1304	5.44
14	A	1260	1260	6.14
15	A	1217	1217	9.02
16	A	1195	1195	3.28
17	A	1155	1155	201.11
18	A	1093	1093	10.22
19	A	1048	1048	69.53
20	A	1004	1004	26.61
21	A	933	933	4.91
22	A	887	887	9.76
23	A	869	869	20.20
24	A	798	798	3.74
25	A	674	674	4.41
26	A	630	630	4.10
27	A	524	524	3.03
28	A	483	483	2.95
29	A	199	199	1.69
30	A	145	145	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.888	0.000	0.003
C2	-0.027	1.205	0.168
C3	-1.403	0.667	-0.219
C4	-1.270	-0.819	0.128
O5	0.129	-1.133	-0.045
O6	2.083	-0.028	-0.071
H7	0.333	2.035	-0.434
H8	0.015	1.511	1.217
H9	-1.569	0.788	-1.291
H10	-2.228	1.141	0.310
H11	-1.834	-1.480	-0.525
H12	-1.538	-1.026	1.167

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5211	2.3956	2.3111	1.3648	1.1977	2.1543	2.1254	2.8858	3.3319	3.1430	2.8795
C2	1.5211		1.5271	2.3752	2.3528	2.4552	1.0874	1.0934	2.1634	2.2064	3.3101	2.8734
C3	2.3956	1.5271		1.5319	2.3702	3.5570	2.2201	2.1872	1.0908	1.0890	2.2117	2.1924
C4	2.3111	2.3752	1.5319		1.4442	3.4502	3.3213	2.8744	2.1644	2.1892	1.0878	1.0926
O5	1.3648	2.3528	2.3702	1.4442		2.2445	3.1990	2.9319	2.8505	3.2945	2.0506	2.0638
O6	1.1977	2.4552	3.5570	3.4502	2.2445		2.7302	2.8822	3.9351	4.4826	4.2016	3.9546
H7	2.1543	1.0874	2.2201	3.3213	3.1990	2.7302		1.7617	2.4300	2.8122	4.1307	3.9286
H8	2.1254	1.0934	2.1872	2.8744	2.9319	2.8822	1.7617		3.0528	2.4471	3.9243	2.9744
H9	2.8858	2.1634	1.0908	2.1644	2.8505	3.9351	2.4300	3.0528		1.7666	2.4085	3.0547
H10	3.3319	2.2064	1.0890	2.1892	3.2945	4.4826	2.8122	2.4471	1.7666		2.7795	2.4304
H11	3.1430	3.3101	2.2117	1.0878	2.0506	4.2016	4.1307	3.9243	2.4085	2.7795		1.7773
H12	2.8795	2.8734	2.1924	1.0926	2.0638	3.9546	3.9286	2.9744	3.0547	2.4304	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.609	C1	C2	H7	110.245
C1	C2	H8	107.640	C1	O5	C4	110.691
C2	C1	O5	109.105	C2	C1	O6	128.727
C2	C3	C4	101.873	C2	C3	H9	110.344
C2	C3	H10	113.956	C3	C2	H7	115.210
C3	C2	H8	112.100	C3	C4	O5	105.538
C3	C4	H11	114.118	C3	C4	H12	112.229
C4	C3	H9	110.090	C4	C3	H10	112.190
O5	C1	O6	122.166	O5	C4	H11	107.330
O5	C4	H12	108.087	H7	C2	H8	107.773
H9	C3	H10	108.280	H11	C4	H12	109.201

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

using model chemistry: TPSSh/cc-pVQZ

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	0.359
2	C	-0.398
3	C	-0.332
4	C	-0.127
5	O	-0.229
6	O	-0.331
7	H	0.209
8	H	0.179
9	H	0.163
10	H	0.180
11	H	0.190
12	H	0.137

	x	y	z	Total
	-4.341	1.471	0.389	4.600
CHELPG
AIM
ESP

	x	y	z
x	9.196	0.350	-0.077
y	0.350	7.633	0.020
z	-0.077	0.020	6.168

<r²>	140.024
(<r²>)^1/2	11.833

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

using model chemistry: TPSSh/cc-pVQZ

States and conformations

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