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	hartrees
Energy at 0K	-306.490866
Energy at 298.15K
HF Energy	-306.490866
Nuclear repulsion energy	241.444381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3019	7.13
2	A	3125	3005	21.09
3	A	3115	2995	16.95
4	A	3068	2951	20.07
5	A	3058	2941	4.88
6	A	3042	2925	39.85
7	A	1876	1804	408.63
8	A	1523	1464	1.13
9	A	1493	1436	7.02
10	A	1458	1402	8.68
11	A	1397	1343	20.01
12	A	1341	1290	1.39
13	A	1303	1253	9.62
14	A	1261	1213	8.01
15	A	1221	1174	18.29
16	A	1197	1151	2.08
17	A	1178	1133	207.39
18	A	1095	1053	14.35
19	A	1076	1035	71.38
20	A	1018	979	16.56
21	A	945	909	3.85
22	A	896	861	7.81
23	A	879	845	15.84
24	A	810	779	3.83
25	A	688	661	4.36
26	A	641	616	4.55
27	A	534	514	2.71
28	A	492	473	3.21
29	A	201	194	1.61
30	A	147	141	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.884	-0.002	0.003
C2	-0.026	1.201	0.163
C3	-1.400	0.666	-0.212
C4	-1.262	-0.818	0.125
O5	0.127	-1.128	-0.044
O6	2.076	-0.029	-0.069
H7	0.334	2.028	-0.446
H8	0.026	1.516	1.209
H9	-1.579	0.794	-1.281
H10	-2.222	1.136	0.326
H11	-1.831	-1.474	-0.532
H12	-1.540	-1.031	1.161

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5167	2.3895	2.2992	1.3579	1.1942	2.1497	2.1205	2.8892	3.3237	3.1343	2.8769
C2	1.5167		1.5219	2.3677	2.3434	2.4462	1.0876	1.0936	2.1597	2.2031	3.3011	2.8761
C3	2.3895	1.5219		1.5279	2.3620	3.5476	2.2172	2.1852	1.0912	1.0890	2.2060	2.1876
C4	2.2992	2.3677	1.5279		1.4332	3.4352	3.3120	2.8776	2.1619	2.1866	1.0888	1.0937
O5	1.3579	2.3434	2.3620	1.4332		2.2375	3.1877	2.9280	2.8518	3.2837	2.0472	2.0592
O6	1.1942	2.4462	3.5476	3.4352	2.2375		2.7210	2.8681	3.9374	4.4704	4.1910	3.9485
H7	2.1497	1.0876	2.2172	3.3120	3.1877	2.7210		1.7594	2.4250	2.8147	4.1175	3.9305
H8	2.1205	1.0936	2.1852	2.8776	2.9280	2.8681	1.7594		3.0491	2.4444	3.9264	2.9902
H9	2.8892	2.1597	1.0912	2.1619	2.8518	3.9374	2.4250	3.0491		1.7641	2.4012	3.0487
H10	3.3237	2.2031	1.0890	2.1866	3.2837	4.4704	2.8147	2.4444	1.7641		2.7752	2.4211
H11	3.1343	3.3011	2.2060	1.0888	2.0472	4.1910	4.1175	3.9264	2.4012	2.7752		1.7737
H12	2.8769	2.8761	2.1876	1.0937	2.0592	3.9485	3.9305	2.9902	3.0487	2.4211	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.694	C1	C2	H7	110.172
C1	C2	H8	107.547	C1	O5	C4	110.897
C2	C1	O5	109.092	C2	C1	O6	128.541
C2	C3	C4	101.855	C2	C3	H9	110.396
C2	C3	H10	114.064	C3	C2	H7	115.340
C3	C2	H8	112.292	C3	C4	O5	105.773
C3	C4	H11	113.874	C3	C4	H12	112.050
C4	C3	H9	110.148	C4	C3	H10	112.265
O5	C1	O6	122.366	O5	C4	H11	107.756
O5	C4	H12	108.414	H7	C2	H8	107.527
H9	C3	H10	108.028	H11	C4	H12	108.727

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

using model chemistry: B3PW91/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	0.259
2	C	-0.203
3	C	-0.189
4	C	0.034
5	O	-0.195
6	O	-0.281
7	H	0.111
8	H	0.112
9	H	0.098
10	H	0.094
11	H	0.084
12	H	0.076

	x	y	z	Total
	-4.289	1.451	0.379	4.543
CHELPG
AIM
ESP

	x	y	z
x	8.724	0.377	-0.071
y	0.377	7.197	0.012
z	-0.071	0.012	5.902

<r²>	139.189
(<r²>)^1/2	11.798

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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