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	hartrees
Energy at 0K	-306.609565
Energy at 298.15K
HF Energy	-306.609565
Nuclear repulsion energy	240.747052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3021	9.43
2	A	3114	3010	25.92
3	A	3104	3000	16.46
4	A	3059	2957	22.44
5	A	3047	2946	5.90
6	A	3036	2935	39.56
7	A	1858	1796	402.43
8	A	1530	1479	0.66
9	A	1503	1453	5.69
10	A	1469	1420	7.96
11	A	1398	1352	16.27
12	A	1346	1301	0.90
13	A	1307	1264	5.87
14	A	1261	1219	7.12
15	A	1221	1180	9.22
16	A	1200	1160	2.87
17	A	1163	1124	216.66
18	A	1099	1063	9.20
19	A	1054	1019	75.98
20	A	1009	975	20.58
21	A	933	902	4.89
22	A	895	865	8.19
23	A	874	845	20.19
24	A	803	776	4.07
25	A	684	661	4.29
26	A	642	620	4.82
27	A	537	519	3.29
28	A	490	473	3.02
29	A	200	194	1.71
30	A	147	142	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.889	-0.002	0.003
C2	-0.023	1.205	0.162
C3	-1.405	0.669	-0.210
C4	-1.269	-0.821	0.124
O5	0.128	-1.132	-0.044
O6	2.082	-0.030	-0.068
H7	0.334	2.027	-0.453
H8	0.029	1.526	1.205
H9	-1.589	0.800	-1.276
H10	-2.222	1.140	0.333
H11	-1.834	-1.474	-0.537
H12	-1.547	-1.038	1.158

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5216	2.3996	2.3114	1.3627	1.1953	2.1529	2.1256	2.9017	3.3303	3.1422	2.8879
C2	1.5216		1.5279	2.3789	2.3510	2.4514	1.0867	1.0926	2.1642	2.2065	3.3085	2.8888
C3	2.3996	1.5279		1.5331	2.3710	3.5589	2.2198	2.1890	1.0901	1.0881	2.2101	2.1918
C4	2.3114	2.3789	1.5331		1.4414	3.4485	3.3190	2.8916	2.1656	2.1896	1.0873	1.0922
O5	1.3627	2.3510	2.3710	1.4414		2.2431	3.1922	2.9381	2.8633	3.2901	2.0521	2.0638
O6	1.1953	2.4514	3.5589	3.4485	2.2431		2.7266	2.8728	3.9525	4.4779	4.2001	3.9607
H7	2.1529	1.0867	2.2198	3.3190	3.1922	2.7266		1.7583	2.4256	2.8178	4.1193	3.9404
H8	2.1256	1.0926	2.1890	2.8916	2.9381	2.8728	1.7583		3.0498	2.4448	3.9375	3.0098
H9	2.9017	2.1642	1.0901	2.1656	2.8633	3.9525	2.4256	3.0498		1.7628	2.4037	3.0501
H10	3.3303	2.2065	1.0881	2.1896	3.2901	4.4779	2.8178	2.4448	1.7628		2.7816	2.4239
H11	3.1422	3.3085	2.2101	1.0873	2.0521	4.2001	4.1193	3.9375	2.4037	2.7816		1.7730
H12	2.8879	2.8888	2.1918	1.0922	2.0638	3.9607	3.9404	3.0098	3.0501	2.4239	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.791	C1	C2	H7	110.142
C1	C2	H8	107.673	C1	O5	C4	111.001
C2	C1	O5	109.070	C2	C1	O6	128.521
C2	C3	C4	102.008	C2	C3	H9	110.396
C2	C3	H10	113.964	C3	C2	H7	115.171
C3	C2	H8	112.241	C3	C4	O5	105.671
C3	C4	H11	113.929	C3	C4	H12	112.122
C4	C3	H9	110.145	C4	C3	H10	112.198
O5	C1	O6	122.407	O5	C4	H11	107.663
O5	C4	H12	108.308	H7	C2	H8	107.574
H9	C3	H10	108.052	H11	C4	H12	108.876

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

using model chemistry: B3LYP/cc-pVTZ

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	0.262
2	C	-0.218
3	C	-0.199
4	C	0.017
5	O	-0.208
6	O	-0.277
7	H	0.120
8	H	0.118
9	H	0.104
10	H	0.102
11	H	0.096
12	H	0.084

	x	y	z	Total
	-4.311	1.471	0.376	4.571
CHELPG
AIM
ESP

	x	y	z
x	8.771	0.383	-0.072
y	0.383	7.243	0.012
z	-0.072	0.012	5.937

<r²>	140.171
(<r²>)^1/2	11.839

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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