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	hartrees
Energy at 0K	-302.444111
Energy at 298.15K
HF Energy	-302.444111
Nuclear repulsion energy	235.151634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3519	3107	0.02
2	A	3503	3093	0.56
3	A	3445	3042	1.64
4	A	3402	3004	0.11
5	A	3388	2991	2.00
6	A	3328	2938	7.08
7	A	1944	1717	113.10
8	A	1672	1476	0.90
9	A	1660	1466	1.90
10	A	1641	1449	3.15
11	A	1482	1309	3.92
12	A	1464	1293	0.66
13	A	1415	1250	2.88
14	A	1342	1185	1.75
15	A	1314	1160	11.80
16	A	1269	1121	125.10
17	A	1248	1102	23.25
18	A	1170	1033	12.55
19	A	1145	1011	2.46
20	A	1098	969	17.97
21	A	1017	898	1.08
22	A	953	842	0.99
23	A	913	806	5.72
24	A	834	737	4.50
25	A	690	609	1.95
26	A	641	566	3.35
27	A	523	462	1.47
28	A	472	417	4.13
29	A	179	158	1.57
30	A	133	118	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.901	0.017	0.008
C2	-0.056	1.245	0.149
C3	-1.438	0.666	-0.204
C4	-1.269	-0.844	0.127
O5	0.145	-1.188	-0.055
O6	2.138	-0.005	-0.057
H7	0.263	2.059	-0.515
H8	-0.021	1.610	1.187
H9	-1.650	0.798	-1.273
H10	-2.255	1.116	0.374
H11	-1.868	-1.494	-0.537
H12	-1.565	-1.052	1.176

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5637	2.4365	2.3383	1.4245	1.2386	2.2024	2.1856	2.9598	3.3624	3.2018	2.9307
C2	1.5637		1.5386	2.4155	2.4504	2.5340	1.0981	1.1005	2.1823	2.2141	3.3552	2.9336
C3	2.4365	1.5386		1.5547	2.4428	3.6410	2.2199	2.1982	1.0984	1.0978	2.2280	2.2070
C4	2.3383	2.4155	1.5547		1.4674	3.5140	3.3444	2.9502	2.1909	2.2074	1.1056	1.1093
O5	1.4245	2.4504	2.4428	1.4674		2.3177	3.2820	3.0662	2.9416	3.3551	2.0927	2.1113
O6	1.2386	2.5340	3.6410	3.5140	2.3177		2.8260	2.9692	4.0585	4.5545	4.3008	4.0408
H7	2.2024	1.0981	2.2199	3.3444	3.2820	2.8260		1.7829	2.4131	2.8322	4.1434	3.9847
H8	2.1856	1.1005	2.1982	2.9502	3.0662	2.9692	1.7829		3.0604	2.4285	4.0027	3.0776
H9	2.9598	2.1823	1.0984	2.1909	2.9416	4.0585	2.4131	3.0604		1.7839	2.4176	3.0703
H10	3.3624	2.2141	1.0978	2.2074	3.3551	4.5545	2.8322	2.4285	1.7839		2.7916	2.4121
H11	3.2018	3.3552	2.2280	1.1056	2.0927	4.3008	4.1434	4.0027	2.4176	2.7916		1.7944
H12	2.9307	2.9336	2.2070	1.1093	2.1113	4.0408	3.9847	3.0776	3.0703	2.4121	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.513	C1	C2	H7	110.449
C1	C2	H8	109.005	C1	O5	C4	107.897
C2	C1	O5	110.091	C2	C1	O6	129.081
C2	C3	C4	102.682	C2	C3	H9	110.596
C2	C3	H10	113.186	C3	C2	H7	113.644
C3	C2	H8	111.732	C3	C4	O5	107.826
C3	C4	H11	112.666	C3	C4	H12	110.774
C4	C3	H9	110.154	C4	C3	H10	111.491
O5	C1	O6	120.826	O5	C4	H11	108.022
O5	C4	H12	109.256	H7	C2	H8	108.372
H9	C3	H10	108.641	H11	C4	H12	108.219

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

using model chemistry: B1B95/STO-3G

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	0.219
2	C	-0.169
3	C	-0.149
4	C	-0.051
5	O	-0.179
6	O	-0.207
7	H	0.096
8	H	0.093
9	H	0.086
10	H	0.088
11	H	0.091
12	H	0.083

	x	y	z	Total
	-2.943	1.143	0.271	3.169
CHELPG
AIM
ESP

	x	y	z
x	5.162	0.447	-0.119
y	0.447	3.554	0.037
z	-0.119	0.037	2.671

<r²>	143.541
(<r²>)^1/2	11.981

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

using model chemistry: B1B95/STO-3G

States and conformations

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