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	hartrees
Energy at 0K	-306.532338
Energy at 298.15K
HF Energy	-306.532338
Nuclear repulsion energy	240.295168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3026	12.25
2	A	3123	3013	25.89
3	A	3111	3003	20.30
4	A	3064	2957	22.27
5	A	3054	2947	7.39
6	A	3036	2929	44.99
7	A	1867	1802	350.02
8	A	1533	1480	0.41
9	A	1505	1453	3.17
10	A	1473	1422	5.62
11	A	1398	1349	18.47
12	A	1342	1296	2.91
13	A	1302	1256	6.32
14	A	1258	1214	6.22
15	A	1214	1172	10.94
16	A	1195	1153	3.00
17	A	1159	1119	189.96
18	A	1091	1052	10.07
19	A	1057	1020	66.83
20	A	1007	971	18.44
21	A	936	903	3.90
22	A	887	856	9.30
23	A	871	841	13.35
24	A	799	771	3.00
25	A	675	651	4.59
26	A	629	607	3.88
27	A	523	505	2.56
28	A	480	464	3.22
29	A	203	195	1.63
30	A	148	142	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.889	0.002	0.004
C2	-0.031	1.209	0.174
C3	-1.405	0.666	-0.226
C4	-1.266	-0.822	0.130
O5	0.130	-1.134	-0.042
O6	2.085	-0.027	-0.075
H7	0.330	2.048	-0.421
H8	0.001	1.509	1.228
H9	-1.561	0.781	-1.303
H10	-2.240	1.140	0.293
H11	-1.833	-1.490	-0.521
H12	-1.540	-1.024	1.172

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5265	2.3987	2.3100	1.3670	1.1994	2.1629	2.1344	2.8834	3.3419	3.1483	2.8831
C2	1.5265		1.5303	2.3772	2.3584	2.4630	1.0904	1.0965	2.1688	2.2137	3.3188	2.8733
C3	2.3987	1.5303		1.5365	2.3730	3.5612	2.2267	2.1908	1.0942	1.0919	2.2178	2.1971
C4	2.3100	2.3772	1.5365		1.4406	3.4498	3.3299	2.8711	2.1702	2.1971	1.0916	1.0966
O5	1.3670	2.3584	2.3730	1.4406		2.2469	3.2108	2.9351	2.8490	3.3021	2.0523	2.0677
O6	1.1994	2.4630	3.5612	3.4498	2.2469		2.7392	2.8986	3.9306	4.4951	4.2064	3.9608
H7	2.1629	1.0904	2.2267	3.3299	3.2108	2.7392		1.7664	2.4408	2.8184	4.1482	3.9331
H8	2.1344	1.0965	2.1908	2.8711	2.9351	2.8986	1.7664		3.0615	2.4560	3.9262	2.9644
H9	2.8834	2.1688	1.0942	2.1702	2.8490	3.9306	2.4408	3.0615		1.7716	2.4172	3.0631
H10	3.3419	2.2137	1.0919	2.1971	3.3021	4.4951	2.8184	2.4560	1.7716		2.7829	2.4380
H11	3.1483	3.3188	2.2178	1.0916	2.0523	4.2064	4.1482	3.9262	2.4172	2.7829		1.7806
H12	2.8831	2.8733	2.1971	1.0966	2.0677	3.9608	3.9331	2.9644	3.0631	2.4380	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.382	C1	C2	H7	110.368
C1	C2	H8	107.796	C1	O5	C4	110.701
C2	C1	O5	109.067	C2	C1	O6	128.857
C2	C3	C4	101.637	C2	C3	H9	110.348
C2	C3	H10	114.124	C3	C2	H7	115.322
C3	C2	H8	111.970	C3	C4	O5	105.662
C3	C4	H11	114.038	C3	C4	H12	112.034
C4	C3	H9	110.030	C4	C3	H10	112.316
O5	C1	O6	122.075	O5	C4	H11	107.494
O5	C4	H12	108.406	H7	C2	H8	107.748
H9	C3	H10	108.267	H11	C4	H12	108.928

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.493
2	C	-0.397
3	C	-0.281
4	C	-0.098
5	O	-0.256
6	O	-0.366
7	H	0.165
8	H	0.163
9	H	0.148
10	H	0.141
11	H	0.150
12	H	0.139

	x	y	z	Total
	-4.067	1.360	0.372	4.304
CHELPG
AIM
ESP

	x	y	z
x	8.266	0.416	-0.094
y	0.416	6.755	0.022
z	-0.094	0.022	5.617

<r²>	139.874
(<r²>)^1/2	11.827

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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