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	hartrees
Energy at 0K	-306.528285
Energy at 298.15K
HF Energy	-306.528285
Nuclear repulsion energy	242.050842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3155	5.97
2	A	3141	3141	19.96
3	A	3131	3131	15.22
4	A	3081	3081	18.71
5	A	3071	3071	4.15
6	A	3057	3057	37.73
7	A	1890	1890	448.03
8	A	1530	1530	1.66
9	A	1501	1501	7.89
10	A	1464	1464	9.58
11	A	1407	1407	22.78
12	A	1348	1348	1.93
13	A	1310	1310	10.97
14	A	1270	1270	9.97
15	A	1228	1228	24.80
16	A	1204	1204	2.27
17	A	1192	1192	200.79
18	A	1101	1101	33.60
19	A	1090	1090	56.32
20	A	1024	1024	14.15
21	A	953	953	3.59
22	A	901	901	10.52
23	A	886	886	12.64
24	A	817	817	3.89
25	A	693	693	4.72
26	A	644	644	4.60
27	A	536	536	3.21
28	A	497	497	3.54
29	A	206	206	1.82
30	A	148	148	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.881	-0.003	0.003
C2	-0.026	1.199	0.166
C3	-1.397	0.664	-0.216
C4	-1.257	-0.816	0.127
O5	0.127	-1.123	-0.046
O6	2.070	-0.029	-0.070
H7	0.336	2.027	-0.437
H8	0.021	1.506	1.213
H9	-1.569	0.786	-1.285
H10	-2.221	1.135	0.315
H11	-1.827	-1.476	-0.523
H12	-1.529	-1.024	1.165

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5145	2.3834	2.2917	1.3515	1.1913	2.1476	2.1170	2.8783	3.3187	3.1277	2.8643
C2	1.5145		1.5202	2.3622	2.3367	2.4406	1.0863	1.0924	2.1577	2.2008	3.2976	2.8637
C3	2.3834	1.5202		1.5257	2.3544	3.5382	2.2160	2.1821	1.0901	1.0878	2.2041	2.1847
C4	2.2917	2.3622	1.5257		1.4286	3.4251	3.3082	2.8650	2.1592	2.1840	1.0874	1.0925
O5	1.3515	2.3367	2.3544	1.4286		2.2300	3.1816	2.9170	2.8389	3.2772	2.0423	2.0539
O6	1.1913	2.4406	3.5382	3.4251	2.2300		2.7148	2.8638	3.9220	4.4624	4.1817	3.9333
H7	2.1476	1.0863	2.2160	3.3082	3.1816	2.7148		1.7584	2.4264	2.8105	4.1184	3.9187
H8	2.1170	1.0924	2.1821	2.8650	2.9170	2.8638	1.7584		3.0474	2.4433	3.9145	2.9680
H9	2.8783	2.1577	1.0901	2.1592	2.8389	3.9220	2.4264	3.0474		1.7630	2.4017	3.0469
H10	3.3187	2.2008	1.0878	2.1840	3.2772	4.4624	2.8105	2.4433	1.7630		2.7701	2.4208
H11	3.1277	3.2976	2.2041	1.0874	2.0423	4.1817	4.1184	3.9145	2.4017	2.7701		1.7723
H12	2.8643	2.8637	2.1847	1.0925	2.0539	3.9333	3.9187	2.9680	3.0469	2.4208	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.512	C1	C2	H7	110.237
C1	C2	H8	107.488	C1	O5	C4	111.009
C2	C1	O5	109.109	C2	C1	O6	128.446
C2	C3	C4	101.707	C2	C3	H9	110.417
C2	C3	H10	114.080	C3	C2	H7	115.453
C3	C2	H8	112.245	C3	C4	O5	105.631
C3	C4	H11	113.969	C3	C4	H12	112.055
C4	C3	H9	110.153	C4	C3	H10	112.290
O5	C1	O6	122.444	O5	C4	H11	107.761
O5	C4	H12	108.379	H7	C2	H8	107.619
H9	C3	H10	108.100	H11	C4	H12	108.788

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	1.128
2	C	-0.369
3	C	-0.220
4	C	0.167
5	O	-0.706
6	O	-0.797
7	H	0.133
8	H	0.159
9	H	0.142
10	H	0.119
11	H	0.118
12	H	0.125

	x	y	z	Total
	-4.467	1.509	0.401	4.732
CHELPG
AIM
ESP

	x	y	z
x	9.139	0.305	-0.072
y	0.305	7.617	0.022
z	-0.072	0.022	6.204

<r²>	138.750
(<r²>)^1/2	11.779

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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