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	hartrees
Energy at 0K	-306.491401
Energy at 298.15K
HF Energy	-306.491401
Nuclear repulsion energy	242.515076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3167	6.10
2	A	3153	3153	20.48
3	A	3143	3143	16.80
4	A	3092	3092	19.52
5	A	3081	3081	4.51
6	A	3066	3066	39.11
7	A	1894	1894	434.18
8	A	1528	1528	1.53
9	A	1498	1498	7.18
10	A	1462	1462	8.90
11	A	1405	1405	24.16
12	A	1348	1348	2.16
13	A	1310	1310	12.13
14	A	1268	1268	11.08
15	A	1227	1227	28.97
16	A	1201	1201	2.18
17	A	1194	1194	196.19
18	A	1101	1101	48.40
19	A	1090	1090	41.17
20	A	1024	1024	13.64
21	A	955	955	3.31
22	A	900	900	11.70
23	A	887	887	10.46
24	A	818	818	3.76
25	A	689	689	5.10
26	A	639	639	4.27
27	A	530	530	2.81
28	A	494	494	3.48
29	A	207	207	1.80
30	A	148	148	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.879	-0.002	0.003
C2	-0.028	1.195	0.172
C3	-1.390	0.661	-0.225
C4	-1.256	-0.812	0.131
O5	0.125	-1.122	-0.046
O6	2.067	-0.029	-0.073
H7	0.338	2.029	-0.417
H8	0.009	1.488	1.222
H9	-1.544	0.774	-1.296
H10	-2.220	1.137	0.289
H11	-1.830	-1.475	-0.508
H12	-1.524	-1.006	1.171

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5113	2.3758	2.2875	1.3509	1.1903	2.1436	2.1125	2.8572	3.3148	3.1261	2.8543
C2	1.5113		1.5163	2.3533	2.3319	2.4383	1.0842	1.0905	2.1522	2.1966	3.2923	2.8427
C3	2.3758	1.5163		1.5216	2.3470	3.5289	2.2121	2.1758	1.0880	1.0857	2.1993	2.1784
C4	2.2875	2.3533	1.5216		1.4267	3.4201	3.3032	2.8422	2.1530	2.1801	1.0854	1.0905
O5	1.3509	2.3319	2.3470	1.4267		2.2283	3.1795	2.9037	2.8181	3.2734	2.0400	2.0526
O6	1.1903	2.4383	3.5289	3.4201	2.2283		2.7100	2.8659	3.8961	4.4578	4.1795	3.9238
H7	2.1436	1.0842	2.2121	3.3032	3.1795	2.7100		1.7564	2.4268	2.7994	4.1213	3.8983
H8	2.1125	1.0905	2.1758	2.8422	2.9037	2.8659	1.7564		3.0432	2.4421	3.8927	2.9280
H9	2.8572	2.1522	1.0880	2.1530	2.8181	3.8961	2.4268	3.0432		1.7609	2.3999	3.0419
H10	3.3148	2.1966	1.0857	2.1801	3.2734	4.4578	2.7994	2.4421	1.7609		2.7583	2.4199
H11	3.1261	3.2923	2.1993	1.0854	2.0400	4.1795	4.1213	3.8927	2.3999	2.7583		1.7695
H12	2.8543	2.8427	2.1784	1.0905	2.0526	3.9238	3.8983	2.9280	3.0419	2.4199	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.386	C1	C2	H7	110.275
C1	C2	H8	107.467	C1	O5	C4	110.857
C2	C1	O5	108.990	C2	C1	O6	128.600
C2	C3	C4	101.540	C2	C3	H9	110.371
C2	C3	H10	114.149	C3	C2	H7	115.560
C3	C2	H8	112.125	C3	C4	O5	105.460
C3	C4	H11	113.995	C3	C4	H12	111.958
C4	C3	H9	110.070	C4	C3	H10	112.390
O5	C1	O6	122.409	O5	C4	H11	107.829
O5	C4	H12	108.526	H7	C2	H8	107.726
H9	C3	H10	108.206	H11	C4	H12	108.823

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

using model chemistry: B1B95/Def2TZVPP

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	0.266
2	C	-0.158
3	C	-0.184
4	C	-0.003
5	O	-0.202
6	O	-0.306
7	H	0.099
8	H	0.106
9	H	0.103
10	H	0.088
11	H	0.096
12	H	0.096

	x	y	z	Total
	-4.370	1.489	0.406	4.634
CHELPG
AIM
ESP

	x	y	z
x	8.832	0.355	-0.077
y	0.355	7.293	0.020
z	-0.077	0.020	6.012

<r²>	138.120
(<r²>)^1/2	11.752

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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