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	hartrees
Energy at 0K	-306.072248
Energy at 298.15K
HF Energy	-306.072248
Nuclear repulsion energy	238.553486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3057	20.65
2	A	3184	3046	4.37
3	A	3169	3032	11.13
4	A	3108	2973	21.27
5	A	3105	2971	29.46
6	A	3094	2959	4.84
7	A	1829	1749	333.07
8	A	1562	1494	1.10
9	A	1541	1474	8.75
10	A	1510	1444	13.56
11	A	1404	1343	6.83
12	A	1381	1321	0.48
13	A	1343	1284	4.80
14	A	1274	1219	6.08
15	A	1246	1192	3.83
16	A	1206	1154	3.34
17	A	1178	1126	227.85
18	A	1128	1079	10.97
19	A	1074	1028	23.76
20	A	1012	968	57.51
21	A	956	915	9.27
22	A	919	879	8.31
23	A	892	853	23.24
24	A	816	780	8.25
25	A	683	653	4.91
26	A	649	621	6.52
27	A	534	511	3.59
28	A	484	463	3.39
29	A	198	190	3.73
30	A	149	143	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	-0.003	0.003
C2	-0.011	1.205	0.164
C3	-1.401	0.683	-0.212
C4	-1.305	-0.812	0.123
O5	0.114	-1.147	-0.042
O6	2.111	-0.041	-0.068
H7	0.347	2.028	-0.456
H8	0.037	1.534	1.210
H9	-1.579	0.819	-1.283
H10	-2.211	1.175	0.330
H11	-1.869	-1.458	-0.548
H12	-1.584	-1.028	1.159

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5170	2.4041	2.3462	1.3854	1.2202	2.1523	2.1335	2.9057	3.3367	3.1709	2.9199
C2	1.5170		1.5316	2.3972	2.3646	2.4715	1.0910	1.0974	2.1687	2.2072	3.3248	2.9071
C3	2.4041	1.5316		1.5354	2.3824	3.5886	2.2191	2.1936	1.0947	1.0921	2.2179	2.2002
C4	2.3462	2.3972	1.5354		1.4682	3.5073	3.3368	2.9134	2.1714	2.1938	1.0892	1.0941
O5	1.3854	2.3646	2.3824	1.4682		2.2824	3.2108	2.9604	2.8769	3.3078	2.0707	2.0836
O6	1.2202	2.4715	3.5886	3.5073	2.2824		2.7466	2.9012	3.9792	4.5079	4.2519	4.0164
H7	2.1523	1.0910	2.2191	3.3368	3.2108	2.7466		1.7650	2.4200	2.8095	4.1324	3.9596
H8	2.1335	1.0974	2.1936	2.9134	2.9604	2.9012	1.7650		3.0558	2.4409	3.9598	3.0324
H9	2.9057	2.1687	1.0947	2.1714	2.8769	3.9792	2.4200	3.0558		1.7691	2.4108	3.0623
H10	3.3367	2.2072	1.0921	2.1938	3.3078	4.5079	2.8095	2.4409	1.7691		2.7970	2.4359
H11	3.1709	3.3248	2.2179	1.0892	2.0707	4.2519	4.1324	3.9598	2.4108	2.7970		1.7838
H12	2.9199	2.9071	2.2002	1.0941	2.0836	4.0164	3.9596	3.0324	3.0623	2.4359	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.108	C1	C2	H7	110.156
C1	C2	H8	108.315	C1	O5	C4	110.576
C2	C1	O5	109.029	C2	C1	O6	128.774
C2	C3	C4	102.815	C2	C3	H9	110.220
C2	C3	H10	113.488	C3	C2	H7	114.543
C3	C2	H8	112.051	C3	C4	O5	104.944
C3	C4	H11	114.270	C3	C4	H12	112.509
C4	C3	H9	110.168	C4	C3	H10	112.110
O5	C1	O6	122.193	O5	C4	H11	107.200
O5	C4	H12	107.925	H7	C2	H8	107.514
H9	C3	H10	107.991	H11	C4	H12	109.571

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

using model chemistry: HSEh1PBE/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	0.555
2	C	-0.417
3	C	-0.373
4	C	-0.079
5	O	-0.493
6	O	-0.413
7	H	0.220
8	H	0.219
9	H	0.198
10	H	0.188
11	H	0.202
12	H	0.193

	x	y	z	Total
	-4.765	2.005	0.459	5.191
CHELPG
AIM
ESP

	x	y	z
x	8.009	0.500	-0.132
y	0.500	6.079	0.039
z	-0.132	0.039	5.061

<r²>	142.220
(<r²>)^1/2	11.926

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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