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	hartrees
Energy at 0K	-306.391462
Energy at 298.15K
HF Energy	-306.391462
Nuclear repulsion energy	237.329154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3047	24.88
2	A	3152	3032	7.25
3	A	3137	3018	14.65
4	A	3084	2967	34.80
5	A	3083	2965	20.38
6	A	3068	2952	6.25
7	A	1796	1728	315.47
8	A	1561	1502	0.51
9	A	1543	1485	5.97
10	A	1514	1456	10.91
11	A	1397	1344	5.58
12	A	1376	1323	0.19
13	A	1337	1286	3.09
14	A	1266	1218	4.68
15	A	1239	1191	2.33
16	A	1197	1152	3.08
17	A	1146	1103	191.40
18	A	1122	1079	39.07
19	A	1047	1008	15.70
20	A	985	948	57.70
21	A	936	901	8.76
22	A	908	874	12.71
23	A	877	844	28.56
24	A	797	766	9.08
25	A	672	647	3.90
26	A	643	618	7.24
27	A	531	510	4.09
28	A	477	458	3.08
29	A	195	188	3.59
30	A	147	141	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.900	-0.002	0.003
C2	-0.010	1.213	0.161
C3	-1.410	0.688	-0.207
C4	-1.315	-0.818	0.121
O5	0.117	-1.155	-0.041
O6	2.121	-0.041	-0.067
H7	0.344	2.032	-0.468
H8	0.043	1.551	1.204
H9	-1.599	0.829	-1.277
H10	-2.216	1.177	0.345
H11	-1.874	-1.461	-0.558
H12	-1.596	-1.042	1.155

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5255	2.4200	2.3633	1.3949	1.2233	2.1601	2.1423	2.9281	3.3492	3.1841	2.9395
C2	1.5255		1.5405	2.4140	2.3800	2.4826	1.0918	1.0979	2.1774	2.2144	3.3378	2.9304
C3	2.4200	1.5405		1.5436	2.3993	3.6082	2.2258	2.2020	1.0951	1.0928	2.2258	2.2092
C4	2.3633	2.4140	1.5436		1.4801	3.5272	3.3496	2.9370	2.1788	2.2004	1.0898	1.0944
O5	1.3949	2.3800	2.3993	1.4801		2.2926	3.2237	2.9799	2.9002	3.3217	2.0796	2.0926
O6	1.2233	2.4826	3.6082	3.5272	2.2926		2.7595	2.9103	4.0075	4.5236	4.2677	4.0386
H7	2.1601	1.0918	2.2258	3.3496	3.2237	2.7595		1.7657	2.4246	2.8191	4.1388	3.9807
H8	2.1423	1.0979	2.2020	2.9370	2.9799	2.9103	1.7657		3.0613	2.4454	3.9812	3.0676
H9	2.9281	2.1774	1.0951	2.1788	2.9002	4.0075	2.4246	3.0613		1.7696	2.4161	3.0680
H10	3.3492	2.2144	1.0928	2.2004	3.3217	4.5236	2.8191	2.4454	1.7696		2.8094	2.4420
H11	3.1841	3.3378	2.2258	1.0898	2.0796	4.2677	4.1388	3.9812	2.4161	2.8094		1.7850
H12	2.9395	2.9304	2.2092	1.0944	2.0926	4.0386	3.9807	3.0676	3.0680	2.4420	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.239	C1	C2	H7	110.138
C1	C2	H8	108.392	C1	O5	C4	110.542
C2	C1	O5	109.082	C2	C1	O6	128.810
C2	C3	C4	103.019	C2	C3	H9	110.263
C2	C3	H10	113.379	C3	C2	H7	114.385
C3	C2	H8	112.058	C3	C4	O5	105.007
C3	C4	H11	114.289	C3	C4	H12	112.628
C4	C3	H9	110.164	C4	C3	H10	112.020
O5	C1	O6	122.104	O5	C4	H11	107.057
O5	C4	H12	107.797	H7	C2	H8	107.490
H9	C3	H10	107.956	H11	C4	H12	109.614

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

using model chemistry: B3LYP/6-31G

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	0.524
2	C	-0.342
3	C	-0.300
4	C	-0.031
5	O	-0.478
6	O	-0.399
7	H	0.186
8	H	0.186
9	H	0.165
10	H	0.154
11	H	0.172
12	H	0.164

	x	y	z	Total
	-4.709	1.979	0.440	5.127
CHELPG
AIM
ESP

	x	y	z
x	8.098	0.512	-0.133
y	0.512	6.137	0.040
z	-0.133	0.040	5.071

<r²>	143.584
(<r²>)^1/2	11.983

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

using model chemistry: B3LYP/6-31G

States and conformations

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