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	hartrees
Energy at 0K	-306.387495
Energy at 298.15K
HF Energy	-306.387495
Nuclear repulsion energy	240.777029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3031	7.27
2	A	3148	3017	21.19
3	A	3137	3007	17.98
4	A	3087	2959	19.47
5	A	3077	2949	5.37
6	A	3058	2931	43.76
7	A	1906	1827	376.03
8	A	1534	1470	0.50
9	A	1505	1442	6.36
10	A	1469	1408	8.35
11	A	1405	1347	22.89
12	A	1350	1294	2.57
13	A	1310	1255	13.14
14	A	1263	1211	9.18
15	A	1226	1175	27.74
16	A	1200	1150	1.93
17	A	1190	1141	199.46
18	A	1099	1053	20.62
19	A	1084	1039	59.31
20	A	1021	978	15.56
21	A	947	908	3.46
22	A	902	864	7.81
23	A	884	847	11.72
24	A	814	781	4.06
25	A	686	657	4.86
26	A	639	613	4.86
27	A	530	508	2.83
28	A	489	469	3.55
29	A	208	199	2.05
30	A	151	145	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.885	-0.001	0.003
C2	-0.028	1.204	0.170
C3	-1.401	0.666	-0.221
C4	-1.263	-0.819	0.129
O5	0.126	-1.131	-0.045
O6	2.083	-0.028	-0.072
H7	0.335	2.039	-0.431
H8	0.011	1.511	1.222
H9	-1.564	0.786	-1.297
H10	-2.234	1.141	0.302
H11	-1.838	-1.483	-0.519
H12	-1.538	-1.021	1.172

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5219	2.3922	2.3020	1.3618	1.2008	2.1575	2.1304	2.8825	3.3352	3.1442	2.8773
C2	1.5219		1.5255	2.3707	2.3504	2.4570	1.0910	1.0969	2.1647	2.2103	3.3128	2.8699
C3	2.3922	1.5255		1.5321	2.3651	3.5560	2.2237	2.1893	1.0947	1.0924	2.2137	2.1924
C4	2.3020	2.3707	1.5321		1.4344	3.4444	3.3224	2.8721	2.1680	2.1943	1.0922	1.0972
O5	1.3618	2.3504	2.3651	1.4344		2.2466	3.2007	2.9327	2.8460	3.2945	2.0515	2.0645
O6	1.2008	2.4570	3.5560	3.4444	2.2466		2.7311	2.8877	3.9328	4.4884	4.2067	3.9558
H7	2.1575	1.0910	2.2237	3.3224	3.2007	2.7311		1.7654	2.4352	2.8186	4.1403	3.9301
H8	2.1304	1.0969	2.1893	2.8721	2.9327	2.8877	1.7654		3.0588	2.4544	3.9271	2.9693
H9	2.8825	2.1647	1.0947	2.1680	2.8460	3.9328	2.4352	3.0588		1.7700	2.4144	3.0597
H10	3.3352	2.2103	1.0924	2.1943	3.2945	4.4884	2.8186	2.4544	1.7700		2.7786	2.4324
H11	3.1442	3.3128	2.2137	1.0922	2.0515	4.2067	4.1403	3.9271	2.4144	2.7786		1.7787
H12	2.8773	2.8699	2.1924	1.0972	2.0645	3.9558	3.9301	2.9693	3.0597	2.4324	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.442	C1	C2	H7	110.230
C1	C2	H8	107.771	C1	O5	C4	110.795
C2	C1	O5	109.058	C2	C1	O6	128.572
C2	C3	C4	101.670	C2	C3	H9	110.339
C2	C3	H10	114.179	C3	C2	H7	115.391
C3	C2	H8	112.169	C3	C4	O5	105.687
C3	C4	H11	113.979	C3	C4	H12	111.928
C4	C3	H9	110.129	C4	C3	H10	112.372
O5	C1	O6	122.368	O5	C4	H11	107.804
O5	C4	H12	108.539	H7	C2	H8	107.580
H9	C3	H10	108.055	H11	C4	H12	108.669

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

using model chemistry: B3PW91/6-31G**

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	0.622
2	C	-0.357
3	C	-0.296
4	C	0.003
5	O	-0.454
6	O	-0.460
7	H	0.175
8	H	0.173
9	H	0.157
10	H	0.146
11	H	0.150
12	H	0.142

	x	y	z	Total
	-4.244	1.486	0.395	4.514
CHELPG
AIM
ESP

	x	y	z
x	7.948	0.464	-0.106
y	0.464	6.343	0.026
z	-0.106	0.026	5.336

<r²>	139.493
(<r²>)^1/2	11.811

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

using model chemistry: B3PW91/6-31G**

States and conformations

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