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	hartrees
Energy at 0K	-306.408798
Energy at 298.15K
HF Energy	-306.408798
Nuclear repulsion energy	237.045491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3055	26.38
2	A	3157	3037	8.89
3	A	3142	3023	16.82
4	A	3087	2970	36.89
5	A	3084	2967	21.51
6	A	3070	2954	7.43
7	A	1775	1708	303.63
8	A	1564	1505	0.34
9	A	1546	1488	5.21
10	A	1517	1460	9.84
11	A	1393	1340	4.67
12	A	1375	1323	0.19
13	A	1336	1286	2.95
14	A	1267	1219	4.37
15	A	1236	1189	2.03
16	A	1192	1147	3.21
17	A	1139	1095	163.63
18	A	1115	1073	55.16
19	A	1047	1008	15.84
20	A	975	938	53.24
21	A	934	899	9.40
22	A	903	868	11.74
23	A	872	839	31.46
24	A	790	760	8.98
25	A	660	635	4.45
26	A	631	607	5.82
27	A	520	500	3.37
28	A	469	451	2.89
29	A	195	188	3.69
30	A	147	141	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.900	0.001	0.004
C2	-0.014	1.213	0.169
C3	-1.408	0.686	-0.219
C4	-1.318	-0.815	0.127
O5	0.118	-1.160	-0.042
O6	2.124	-0.039	-0.070
H7	0.343	2.039	-0.448
H8	0.025	1.535	1.217
H9	-1.576	0.815	-1.293
H10	-2.222	1.181	0.317
H11	-1.877	-1.466	-0.543
H12	-1.588	-1.026	1.165

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5263	2.4178	2.3659	1.4001	1.2277	2.1607	2.1425	2.9108	3.3520	3.1876	2.9310
C2	1.5263		1.5402	2.4109	2.3852	2.4892	1.0912	1.0975	2.1758	2.2136	3.3398	2.9124
C3	2.4178	1.5402		1.5427	2.4014	3.6096	2.2249	2.1995	1.0947	1.0925	2.2265	2.2087
C4	2.3659	2.4109	1.5427		1.4861	3.5340	3.3515	2.9182	2.1768	2.1994	1.0889	1.0937
O5	1.4001	2.3852	2.4014	1.4861		2.2985	3.2322	2.9761	2.8866	3.3291	2.0792	2.0941
O6	1.2277	2.4892	3.6096	3.5340	2.2985		2.7636	2.9226	3.9899	4.5313	4.2745	4.0349
H7	2.1607	1.0912	2.2249	3.3515	3.2322	2.7636		1.7682	2.4276	2.8107	4.1502	3.9655
H8	2.1425	1.0975	2.1995	2.9182	2.9761	2.9226	1.7682		3.0629	2.4470	3.9656	3.0274
H9	2.9108	2.1758	1.0947	2.1768	2.8866	3.9899	2.4276	3.0629		1.7722	2.4203	3.0712
H10	3.3520	2.2136	1.0925	2.1994	3.3291	4.5313	2.8107	2.4470	1.7722		2.8047	2.4483
H11	3.1876	3.3398	2.2265	1.0889	2.0792	4.2745	4.1502	3.9656	2.4203	2.8047		1.7877
H12	2.9310	2.9124	2.2087	1.0937	2.0941	4.0349	3.9655	3.0274	3.0712	2.4483	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.080	C1	C2	H7	110.165
C1	C2	H8	108.381	C1	O5	C4	110.080
C2	C1	O5	109.112	C2	C1	O6	129.016
C2	C3	C4	102.894	C2	C3	H9	110.184
C2	C3	H10	113.352	C3	C2	H7	114.375
C3	C2	H8	111.900	C3	C4	O5	104.893
C3	C4	H11	114.473	C3	C4	H12	112.705
C4	C3	H9	110.090	C4	C3	H10	112.019
O5	C1	O6	121.868	O5	C4	H11	106.686
O5	C4	H12	107.560	H7	C2	H8	107.784
H9	C3	H10	108.236	H11	C4	H12	109.987

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

using model chemistry: TPSSh/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	0.539
2	C	-0.381
3	C	-0.347
4	C	-0.066
5	O	-0.481
6	O	-0.413
7	H	0.207
8	H	0.205
9	H	0.186
10	H	0.175
11	H	0.192
12	H	0.183

	x	y	z	Total
	-4.710	1.974	0.458	5.127
CHELPG
AIM
ESP

	x	y	z
x	8.229	0.512	-0.140
y	0.512	6.247	0.045
z	-0.140	0.045	5.118

<r²>	143.650
(<r²>)^1/2	11.985

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

using model chemistry: TPSSh/6-31G

States and conformations

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