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	hartrees
Energy at 0K	-306.141240
Energy at 298.15K
HF Energy	-306.141240
Nuclear repulsion energy	238.936798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	3045	6.96
2	A	3073	3031	18.72
3	A	3058	3016	20.72
4	A	3013	2972	19.28
5	A	3001	2960	5.67
6	A	2976	2936	43.79
7	A	1837	1812	324.28
8	A	1485	1464	0.36
9	A	1458	1438	5.22
10	A	1424	1405	7.64
11	A	1351	1333	15.77
12	A	1304	1286	1.99
13	A	1261	1244	8.18
14	A	1220	1204	5.43
15	A	1182	1166	12.72
16	A	1158	1142	2.23
17	A	1128	1113	185.37
18	A	1059	1044	11.14
19	A	1032	1018	55.57
20	A	986	973	25.99
21	A	921	908	3.13
22	A	872	860	7.76
23	A	852	840	16.29
24	A	785	774	3.59
25	A	662	652	3.38
26	A	616	608	4.20
27	A	510	503	2.05
28	A	470	464	2.61
29	A	207	204	1.79
30	A	151	149	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	0.002	0.003
C2	-0.032	1.211	0.175
C3	-1.408	0.670	-0.228
C4	-1.274	-0.820	0.132
O5	0.126	-1.145	-0.046
O6	2.101	-0.027	-0.074
H7	0.335	2.057	-0.421
H8	0.001	1.513	1.237
H9	-1.560	0.784	-1.314
H10	-2.252	1.151	0.287
H11	-1.858	-1.493	-0.514
H12	-1.547	-1.016	1.186

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5306	2.4056	2.3202	1.3800	1.2117	2.1711	2.1440	2.8912	3.3593	3.1722	2.8956
C2	1.5306		1.5318	2.3806	2.3707	2.4785	1.0988	1.1051	2.1754	2.2236	3.3337	2.8765
C3	2.4056	1.5318		1.5389	2.3829	3.5803	2.2360	2.2003	1.1025	1.1003	2.2273	2.2046
C4	2.3202	2.3806	1.5389		1.4480	3.4726	3.3430	2.8787	2.1791	2.2062	1.1005	1.1059
O5	1.3800	2.3707	2.3829	1.4480		2.2691	3.2308	2.9532	2.8588	3.3222	2.0678	2.0818
O6	1.2117	2.4785	3.5803	3.4726	2.2691		2.7538	2.9151	3.9495	4.5239	4.2439	3.9840
H7	2.1711	1.0988	2.2360	3.3430	3.2308	2.7538		1.7774	2.4515	2.8315	4.1737	3.9460
H8	2.1440	1.1051	2.2003	2.8787	2.9532	2.9151	1.7774		3.0783	2.4716	3.9436	2.9651
H9	2.8912	2.1754	1.1025	2.1791	2.8588	3.9495	2.4515	3.0783		1.7829	2.4316	3.0806
H10	3.3593	2.2236	1.1003	2.2062	3.3222	4.5239	2.8315	2.4716	1.7829		2.7906	2.4493
H11	3.1722	3.3337	2.2273	1.1005	2.0678	4.2439	4.1737	3.9436	2.4316	2.7906		1.7927
H12	2.8956	2.8765	2.2046	1.1059	2.0818	3.9840	3.9460	2.9651	3.0806	2.4493	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.537	C1	C2	H7	110.233
C1	C2	H8	107.770	C1	O5	C4	110.236
C2	C1	O5	108.967	C2	C1	O6	128.948
C2	C3	C4	101.656	C2	C3	H9	110.278
C2	C3	H10	114.301	C3	C2	H7	115.443
C3	C2	H8	112.102	C3	C4	O5	105.795
C3	C4	H11	114.071	C3	C4	H12	111.893
C4	C3	H9	110.076	C4	C3	H10	112.359
O5	C1	O6	122.084	O5	C4	H11	107.685
O5	C4	H12	108.461	H7	C2	H8	107.502
H9	C3	H10	108.066	H11	C4	H12	108.688

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

using model chemistry: PBEPBE/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	0.556
2	C	-0.325
3	C	-0.267
4	C	-0.002
5	O	-0.405
6	O	-0.423
7	H	0.159
8	H	0.160
9	H	0.144
10	H	0.131
11	H	0.138
12	H	0.131

	x	y	z	Total
	-4.034	1.404	0.378	4.288
CHELPG
AIM
ESP

	x	y	z
x	8.296	0.500	-0.118
y	0.500	6.605	0.031
z	-0.118	0.031	5.461

<r²>	141.254
(<r²>)^1/2	11.885

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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