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	hartrees
Energy at 0K	-306.196951
Energy at 298.15K
HF Energy	-305.898405
Nuclear repulsion energy	240.345811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3188	9.91
2	A	3178	3178	26.44
3	A	3168	3168	12.56
4	A	3114	3114	19.33
5	A	3104	3104	5.98
6	A	3092	3092	42.77
7	A	1879	1879	337.41
8	A	1562	1562	0.52
9	A	1533	1533	4.33
10	A	1501	1501	6.96
11	A	1420	1420	18.15
12	A	1371	1371	2.53
13	A	1331	1331	9.80
14	A	1278	1278	8.39
15	A	1239	1239	15.50
16	A	1214	1214	4.45
17	A	1189	1189	207.90
18	A	1113	1113	9.17
19	A	1077	1077	67.97
20	A	1022	1022	20.59
21	A	951	951	4.53
22	A	910	910	9.73
23	A	890	890	16.84
24	A	814	814	5.14
25	A	683	683	4.65
26	A	642	642	4.34
27	A	532	532	3.59
28	A	487	487	3.54
29	A	216	216	2.43
30	A	153	153	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.887	-0.002	0.004
C2	-0.028	1.204	0.178
C3	-1.398	0.669	-0.232
C4	-1.272	-0.814	0.134
O5	0.123	-1.137	-0.046
O6	2.089	-0.029	-0.075
H7	0.340	2.043	-0.411
H8	-0.001	1.497	1.232
H9	-1.541	0.777	-1.309
H10	-2.235	1.151	0.273
H11	-1.849	-1.481	-0.504
H12	-1.540	-1.001	1.178

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5236	2.3928	2.3099	1.3687	1.2051	2.1567	2.1309	2.8675	3.3381	3.1514	2.8743
C2	1.5236		1.5273	2.3714	2.3563	2.4626	1.0883	1.0940	2.1637	2.2095	3.3157	2.8546
C3	2.3928	1.5273		1.5324	2.3677	3.5594	2.2229	2.1860	1.0917	1.0898	2.2133	2.1897
C4	2.3099	2.3714	1.5324		1.4425	3.4575	3.3251	2.8562	2.1647	2.1925	1.0888	1.0938
O5	1.3687	2.3563	2.3677	1.4425		2.2569	3.2075	2.9292	2.8327	3.3000	2.0536	2.0684
O6	1.2051	2.4626	3.5594	3.4575	2.2569		2.7316	2.8988	3.9172	4.4949	4.2192	3.9598
H7	2.1567	1.0883	2.2229	3.3251	3.2075	2.7316		1.7640	2.4385	2.8092	4.1496	3.9140
H8	2.1309	1.0940	2.1860	2.8562	2.9292	2.8988	1.7640		3.0564	2.4546	3.9108	2.9335
H9	2.8675	2.1637	1.0917	2.1647	2.8327	3.9172	2.4385	3.0564		1.7677	2.4170	3.0570
H10	3.3381	2.2095	1.0898	2.1925	3.3000	4.4949	2.8092	2.4546	1.7677		2.7713	2.4354
H11	3.1514	3.3157	2.2133	1.0888	2.0536	4.2192	4.1496	3.9108	2.4170	2.7713		1.7766
H12	2.8743	2.8546	2.1897	1.0938	2.0684	3.9598	3.9140	2.9335	3.0570	2.4354	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.309	C1	C2	H7	110.215
C1	C2	H8	107.867	C1	O5	C4	110.472
C2	C1	O5	108.993	C2	C1	O6	128.595
C2	C3	C4	101.618	C2	C3	H9	110.303
C2	C3	H10	114.148	C3	C2	H7	115.369
C3	C2	H8	111.948	C3	C4	O5	105.437
C3	C4	H11	114.146	C3	C4	H12	111.901
C4	C3	H9	110.024	C4	C3	H10	112.371
O5	C1	O6	122.410	O5	C4	H11	107.617
O5	C4	H12	108.497	H7	C2	H8	107.866
H9	C3	H10	108.255	H11	C4	H12	108.970

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

using model chemistry: B2PLYP/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	0.609
2	C	-0.305
3	C	-0.247
4	C	0.053
5	O	-0.471
6	O	-0.445
7	H	0.151
8	H	0.149
9	H	0.133
10	H	0.123
11	H	0.130
12	H	0.121

	x	y	z	Total
	-4.212	1.504	0.405	4.490
CHELPG
AIM
ESP

	x	y	z
x	7.932	0.467	-0.118
y	0.467	6.264	0.029
z	-0.118	0.029	5.278

<r²>	140.096
(<r²>)^1/2	11.836

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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