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	hartrees
Energy at 0K	-306.552894
Energy at 298.15K
HF Energy	-306.552894
Nuclear repulsion energy	239.669130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3033	17.28
2	A	3128	3026	25.72
3	A	3116	3014	17.91
4	A	3063	2963	25.28
5	A	3053	2953	8.29
6	A	3045	2946	44.77
7	A	1824	1764	405.84
8	A	1522	1472	0.26
9	A	1496	1447	4.95
10	A	1462	1414	6.50
11	A	1380	1335	19.27
12	A	1332	1289	3.01
13	A	1292	1250	9.03
14	A	1248	1207	5.55
15	A	1208	1168	13.24
16	A	1185	1146	4.46
17	A	1156	1118	187.03
18	A	1084	1048	9.01
19	A	1049	1015	63.56
20	A	999	966	30.45
21	A	936	906	6.00
22	A	884	855	8.67
23	A	866	837	22.31
24	A	798	772	3.97
25	A	668	646	4.02
26	A	628	608	4.26
27	A	523	505	3.30
28	A	478	463	3.22
29	A	203	196	1.81
30	A	146	142	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.888	0.002	0.004
C2	-0.027	1.208	0.168
C3	-1.407	0.669	-0.221
C4	-1.276	-0.820	0.130
O5	0.129	-1.138	-0.047
O6	2.092	-0.029	-0.071
H7	0.336	2.042	-0.441
H8	0.014	1.516	1.224
H9	-1.572	0.789	-1.300
H10	-2.236	1.148	0.313
H11	-1.842	-1.488	-0.526
H12	-1.540	-1.026	1.178

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5233	2.4005	2.3181	1.3704	1.2070	2.1602	2.1321	2.8938	3.3423	3.1554	2.8859
C2	1.5233		1.5316	2.3819	2.3614	2.4659	1.0946	1.1005	2.1724	2.2149	3.3240	2.8812
C3	2.4005	1.5316		1.5351	2.3778	3.5713	2.2294	2.1966	1.0980	1.0964	2.2219	2.2020
C4	2.3181	2.3819	1.5351		1.4513	3.4656	3.3337	2.8841	2.1724	2.1967	1.0949	1.0999
O5	1.3704	2.3614	2.3778	1.4513		2.2551	3.2112	2.9453	2.8595	3.3088	2.0587	2.0729
O6	1.2070	2.4659	3.5713	3.4656	2.2551		2.7410	2.8955	3.9510	4.5022	4.2212	3.9680
H7	2.1602	1.0946	2.2294	3.3337	3.2112	2.7410		1.7753	2.4393	2.8258	4.1491	3.9439
H8	2.1321	1.1005	2.1966	2.8841	2.9453	2.8955	1.7753		3.0686	2.4559	3.9418	2.9804
H9	2.8938	2.1724	1.0980	2.1724	2.8595	3.9510	2.4393	3.0686		1.7804	2.4198	3.0714
H10	3.3423	2.2149	1.0964	2.1967	3.3088	4.5022	2.8258	2.4559	1.7804		2.7940	2.4412
H11	3.1554	3.3240	2.2219	1.0949	2.0587	4.2212	4.1491	3.9418	2.4198	2.7940		1.7912
H12	2.8859	2.8812	2.2020	1.0999	2.0729	3.9680	3.9439	2.9804	3.0714	2.4412	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.590	C1	C2	H7	110.138
C1	C2	H8	107.612	C1	O5	C4	110.439
C2	C1	O5	109.266	C2	C1	O6	128.786
C2	C3	C4	101.917	C2	C3	H9	110.324
C2	C3	H10	113.847	C3	C2	H7	115.177
C3	C2	H8	112.096	C3	C4	O5	105.506
C3	C4	H11	114.258	C3	C4	H12	112.318
C4	C3	H9	110.077	C4	C3	H10	112.106
O5	C1	O6	121.948	O5	C4	H11	107.076
O5	C4	H12	107.895	H7	C2	H8	107.948
H9	C3	H10	108.452	H11	C4	H12	109.398

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.698
2	C	0.321
3	C	0.548
4	C	1.031
5	O	-0.594
6	O	-0.591
7	H	-0.185
8	H	-0.156
9	H	-0.294
10	H	-0.186
11	H	-0.287
12	H	-0.307

	x	y	z	Total
	-4.461	1.521	0.400	4.730
CHELPG
AIM
ESP

	x	y	z
x	9.623	0.330	-0.089
y	0.330	7.984	0.032
z	-0.089	0.032	6.418

<r²>	141.117
(<r²>)^1/2	11.879

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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