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	hartrees
Energy at 0K	-306.170632
Energy at 298.15K
HF Energy	-306.170632
Nuclear repulsion energy	241.191503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3033	4.77
2	A	3163	3022	20.13
3	A	3154	3013	12.77
4	A	3096	2958	19.73
5	A	3088	2950	4.51
6	A	3076	2938	39.14
7	A	1896	1812	454.24
8	A	1529	1461	1.24
9	A	1501	1434	9.46
10	A	1463	1398	10.32
11	A	1406	1343	26.40
12	A	1351	1290	2.22
13	A	1314	1255	16.95
14	A	1266	1209	13.72
15	A	1230	1175	42.59
16	A	1203	1149	158.57
17	A	1201	1148	34.62
18	A	1104	1055	43.82
19	A	1093	1044	41.39
20	A	1026	980	17.09
21	A	955	913	3.71
22	A	905	864	9.31
23	A	890	850	11.56
24	A	821	785	4.46
25	A	689	658	4.77
26	A	643	614	4.83
27	A	534	510	3.26
28	A	492	470	3.56
29	A	210	200	2.34
30	A	151	144	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.881	-0.003	0.003
C2	-0.027	1.201	0.168
C3	-1.399	0.665	-0.220
C4	-1.262	-0.817	0.131
O5	0.126	-1.127	-0.048
O6	2.080	-0.029	-0.070
H7	0.339	2.034	-0.434
H8	0.016	1.508	1.221
H9	-1.565	0.784	-1.296
H10	-2.229	1.141	0.306
H11	-1.836	-1.484	-0.515
H12	-1.528	-1.019	1.176

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5173	2.3867	2.2965	1.3561	1.2011	2.1530	2.1244	2.8792	3.3284	3.1377	2.8657
C2	1.5173		1.5235	2.3663	2.3439	2.4516	1.0911	1.0971	2.1638	2.2076	3.3090	2.8630
C3	2.3867	1.5235		1.5288	2.3596	3.5509	2.2227	2.1886	1.0949	1.0926	2.2126	2.1910
C4	2.2965	2.3663	1.5288		1.4335	3.4397	3.3181	2.8680	2.1657	2.1909	1.0917	1.0968
O5	1.3561	2.3439	2.3596	1.4335		2.2421	3.1925	2.9269	2.8407	3.2894	2.0475	2.0599
O6	1.2011	2.4516	3.5509	3.4397	2.2421		2.7244	2.8787	3.9304	4.4814	4.2010	3.9432
H7	2.1530	1.0911	2.2227	3.3181	3.1925	2.7244		1.7663	2.4347	2.8179	4.1367	3.9239
H8	2.1244	1.0971	2.1886	2.8680	2.9269	2.8787	1.7663		3.0589	2.4523	3.9236	2.9615
H9	2.8792	2.1638	1.0949	2.1657	2.8407	3.9304	2.4347	3.0589		1.7711	2.4140	3.0596
H10	3.3284	2.2076	1.0926	2.1909	3.2894	4.4814	2.8179	2.4523	1.7711		2.7789	2.4319
H11	3.1377	3.3090	2.2126	1.0917	2.0475	4.2010	4.1367	3.9236	2.4140	2.7789		1.7806
H12	2.8657	2.8630	2.1910	1.0968	2.0599	3.9432	3.9239	2.9615	3.0596	2.4319	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.419	C1	C2	H7	110.186
C1	C2	H8	107.611	C1	O5	C4	110.791
C2	C1	O5	109.187	C2	C1	O6	128.419
C2	C3	C4	101.653	C2	C3	H9	110.390
C2	C3	H10	114.086	C3	C2	H7	115.452
C3	C2	H8	112.246	C3	C4	O5	105.558
C3	C4	H11	114.166	C3	C4	H12	112.070
C4	C3	H9	110.164	C4	C3	H10	112.324
O5	C1	O6	122.393	O5	C4	H11	107.587
O5	C4	H12	108.263	H7	C2	H8	107.645
H9	C3	H10	108.125	H11	C4	H12	108.904

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

using model chemistry: PBE1PBE/6-31+G**

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	0.338
2	C	-0.249
3	C	-0.361
4	C	-0.130
5	O	-0.283
6	O	-0.464
7	H	0.211
8	H	0.212
9	H	0.194
10	H	0.184
11	H	0.176
12	H	0.172

	x	y	z	Total
	-4.635	1.632	0.435	4.933
CHELPG
AIM
ESP

	x	y	z
x	8.854	0.371	-0.097
y	0.371	7.217	0.034
z	-0.097	0.034	5.926

<r²>	139.668
(<r²>)^1/2	11.818

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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