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	hartrees
Energy at 0K	-306.579812
Energy at 298.15K
HF Energy	-306.579812
Nuclear repulsion energy	240.355126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3018	23.54
2	A	3129	3014	30.75
3	A	3113	2998	23.93
4	A	3061	2949	30.52
5	A	3050	2938	10.56
6	A	3047	2934	47.19
7	A	1855	1787	389.66
8	A	1548	1491	0.33
9	A	1519	1463	5.82
10	A	1489	1434	7.98
11	A	1404	1352	14.77
12	A	1354	1304	1.32
13	A	1313	1265	6.59
14	A	1270	1224	7.12
15	A	1224	1179	9.10
16	A	1206	1161	2.91
17	A	1156	1114	208.43
18	A	1100	1060	15.13
19	A	1053	1014	69.64
20	A	1007	970	26.36
21	A	937	903	4.30
22	A	894	861	10.78
23	A	873	841	20.13
24	A	800	770	4.43
25	A	673	648	4.85
26	A	629	606	3.94
27	A	523	503	2.92
28	A	482	465	3.11
29	A	209	202	2.37
30	A	151	145	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.889	0.001	0.004
C2	-0.030	1.205	0.178
C3	-1.401	0.666	-0.232
C4	-1.270	-0.817	0.135
O5	0.128	-1.136	-0.045
O6	2.085	-0.026	-0.076
H7	0.334	2.048	-0.409
H8	-0.005	1.498	1.233
H9	-1.544	0.775	-1.311
H10	-2.240	1.148	0.274
H11	-1.839	-1.490	-0.506
H12	-1.531	-1.008	1.181

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5253	2.3965	2.3122	1.3688	1.1990	2.1608	2.1337	2.8717	3.3431	3.1504	2.8731
C2	1.5253		1.5289	2.3724	2.3573	2.4608	1.0896	1.0959	2.1660	2.2121	3.3173	2.8556
C3	2.3965	1.5289		1.5337	2.3710	3.5577	2.2253	2.1887	1.0935	1.0915	2.2175	2.1944
C4	2.3122	2.3724	1.5337		1.4451	3.4532	3.3282	2.8584	2.1674	2.1956	1.0895	1.0947
O5	1.3688	2.3573	2.3710	1.4451		2.2499	3.2112	2.9315	2.8367	3.3051	2.0511	2.0664
O6	1.1990	2.4608	3.5577	3.4532	2.2499		2.7344	2.8990	3.9161	4.4947	4.2104	3.9513
H7	2.1608	1.0896	2.2253	3.3282	3.2112	2.7344		1.7647	2.4418	2.8112	4.1535	3.9169
H8	2.1337	1.0959	2.1887	2.8584	2.9315	2.8990	1.7647		3.0604	2.4572	3.9143	2.9349
H9	2.8717	2.1660	1.0935	2.1674	2.8367	3.9161	2.4418	3.0604		1.7709	2.4218	3.0634
H10	3.3431	2.2121	1.0915	2.1956	3.3051	4.4947	2.8112	2.4572	1.7709		2.7799	2.4437
H11	3.1504	3.3173	2.2175	1.0895	2.0511	4.2104	4.1535	3.9143	2.4218	2.7799		1.7807
H12	2.8731	2.8556	2.1944	1.0947	2.0664	3.9513	3.9169	2.9349	3.0634	2.4437	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.381	C1	C2	H7	110.339
C1	C2	H8	107.860	C1	O5	C4	110.483
C2	C1	O5	108.964	C2	C1	O6	128.794
C2	C3	C4	101.549	C2	C3	H9	110.277
C2	C3	H10	114.130	C3	C2	H7	115.370
C3	C2	H8	111.939	C3	C4	O5	105.454
C3	C4	H11	114.358	C3	C4	H12	112.129
C4	C3	H9	110.047	C4	C3	H10	112.426
O5	C1	O6	122.240	O5	C4	H11	107.212
O5	C4	H12	108.107	H7	C2	H8	107.701
H9	C3	H10	108.286	H11	C4	H12	109.227

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

using model chemistry: TPSSh/6-311G*

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	0.451
2	C	-0.540
3	C	-0.459
4	C	-0.187
5	O	-0.300
6	O	-0.334
7	H	0.246
8	H	0.241
9	H	0.227
10	H	0.222
11	H	0.221
12	H	0.212

	x	y	z	Total
	-4.243	1.492	0.411	4.516
CHELPG
AIM
ESP

	x	y	z
x	8.306	0.453	-0.092
y	0.453	6.736	0.023
z	-0.092	0.023	5.538

<r²>	140.122
(<r²>)^1/2	11.837

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

using model chemistry: TPSSh/6-311G*

States and conformations

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