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	hartrees
Energy at 0K	-306.535342
Energy at 298.15K
HF Energy	-306.535342
Nuclear repulsion energy	239.763768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3045	12.27
2	A	3130	3037	21.81
3	A	3118	3026	14.10
4	A	3068	2977	21.65
5	A	3058	2967	6.28
6	A	3049	2959	40.89
7	A	1837	1783	425.22
8	A	1512	1467	0.63
9	A	1486	1442	6.68
10	A	1452	1409	7.92
11	A	1380	1339	19.59
12	A	1330	1290	2.37
13	A	1291	1253	9.68
14	A	1247	1210	6.50
15	A	1208	1172	15.13
16	A	1187	1152	3.59
17	A	1161	1127	198.68
18	A	1088	1055	8.40
19	A	1054	1023	70.93
20	A	1002	973	25.30
21	A	935	907	5.64
22	A	889	863	7.05
23	A	869	843	23.10
24	A	802	778	4.42
25	A	678	658	3.65
26	A	639	620	5.40
27	A	535	519	3.78
28	A	485	471	3.37
29	A	199	193	1.75
30	A	145	141	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.890	-0.001	0.003
C2	-0.023	1.210	0.158
C3	-1.411	0.671	-0.207
C4	-1.275	-0.823	0.124
O5	0.129	-1.135	-0.047
O6	2.091	-0.031	-0.066
H7	0.337	2.032	-0.469
H8	0.034	1.538	1.207
H9	-1.603	0.805	-1.280
H10	-2.229	1.143	0.349
H11	-1.839	-1.483	-0.543
H12	-1.548	-1.046	1.166

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5239	2.4057	2.3185	1.3667	1.2035	2.1590	2.1328	2.9168	3.3397	3.1530	2.8961
C2	1.5239		1.5329	2.3878	2.3588	2.4611	1.0947	1.1002	2.1744	2.2152	3.3228	2.9034
C3	2.4057	1.5329		1.5369	2.3789	3.5739	2.2299	2.2000	1.0978	1.0962	2.2217	2.2031
C4	2.3185	2.3878	1.5369		1.4480	3.4627	3.3317	2.9090	2.1751	2.1974	1.0952	1.0999
O5	1.3667	2.3588	2.3789	1.4480		2.2514	3.2019	2.9542	2.8782	3.3027	2.0593	2.0717
O6	1.2035	2.4611	3.5739	3.4627	2.2514		2.7377	2.8828	3.9766	4.4956	4.2167	3.9738
H7	2.1590	1.0947	2.2299	3.3317	3.2019	2.7377		1.7727	2.4339	2.8353	4.1343	3.9620
H8	2.1328	1.1002	2.2000	2.9090	2.9542	2.8828	1.7727		3.0662	2.4524	3.9623	3.0304
H9	2.9168	2.1744	1.0978	2.1751	2.8782	3.9766	2.4339	3.0662		1.7775	2.4151	3.0679
H10	3.3397	2.2152	1.0962	2.1974	3.3027	4.4956	2.8353	2.4524	1.7775		2.8008	2.4338
H11	3.1530	3.3228	2.2217	1.0952	2.0593	4.2167	4.1343	3.9623	2.4151	2.8008		1.7884
H12	2.8961	2.9034	2.2031	1.0999	2.0717	3.9738	3.9620	3.0304	3.0679	2.4338	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.813	C1	C2	H7	109.990
C1	C2	H8	107.633	C1	O5	C4	110.880
C2	C1	O5	109.255	C2	C1	O6	128.557
C2	C3	C4	102.124	C2	C3	H9	110.399
C2	C3	H10	113.790	C3	C2	H7	115.117
C3	C2	H8	112.295	C3	C4	O5	105.651
C3	C4	H11	114.101	C3	C4	H12	112.275
C4	C3	H9	110.174	C4	C3	H10	112.049
O5	C1	O6	122.188	O5	C4	H11	107.333
O5	C4	H12	108.027	H7	C2	H8	107.728
H9	C3	H10	108.220	H11	C4	H12	109.117

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

using model chemistry: B3LYP/aug-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	0.565
2	C	0.687
3	C	0.904
4	C	1.326
5	O	-0.556
6	O	-0.544
7	H	-0.341
8	H	-0.322
9	H	-0.468
10	H	-0.352
11	H	-0.433
12	H	-0.467

	x	y	z	Total
	-4.525	1.552	0.389	4.800
CHELPG
AIM
ESP

	x	y	z
x	9.547	0.326	-0.079
y	0.326	7.934	0.027
z	-0.079	0.027	6.405

<r²>	141.392
(<r²>)^1/2	11.891

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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