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	hartrees
Energy at 0K	-306.420671
Energy at 298.15K
HF Energy	-306.420671
Nuclear repulsion energy	239.789990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3039	12.30
2	A	3068	3025	31.32
3	A	3058	3015	20.92
4	A	3012	2969	26.83
5	A	3000	2958	7.96
6	A	2983	2941	47.32
7	A	1812	1786	369.35
8	A	1494	1473	0.37
9	A	1471	1450	4.61
10	A	1436	1416	7.09
11	A	1361	1342	12.77
12	A	1315	1296	0.96
13	A	1274	1256	4.73
14	A	1234	1216	4.61
15	A	1190	1173	5.83
16	A	1171	1155	3.03
17	A	1116	1101	185.52
18	A	1071	1056	15.90
19	A	1016	1002	54.86
20	A	982	968	41.63
21	A	915	902	4.52
22	A	875	862	8.81
23	A	850	838	27.59
24	A	780	769	4.04
25	A	667	657	3.33
26	A	625	616	4.37
27	A	520	512	2.66
28	A	476	470	2.22
29	A	199	197	1.52
30	A	143	141	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	0.001	0.003
C2	-0.027	1.207	0.167
C3	-1.407	0.671	-0.218
C4	-1.275	-0.819	0.128
O5	0.128	-1.141	-0.045
O6	2.091	-0.027	-0.071
H7	0.333	2.040	-0.438
H8	0.016	1.516	1.218
H9	-1.576	0.794	-1.292
H10	-2.233	1.146	0.314
H11	-1.846	-1.480	-0.527
H12	-1.547	-1.025	1.170

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5261	2.4050	2.3204	1.3747	1.2013	2.1601	2.1315	2.8981	3.3436	3.1581	2.8920
C2	1.5261		1.5291	2.3798	2.3627	2.4634	1.0906	1.0968	2.1674	2.2116	3.3181	2.8804
C3	2.4050	1.5291		1.5353	2.3804	3.5697	2.2245	2.1916	1.0942	1.0922	2.2166	2.1960
C4	2.3204	2.3798	1.5353		1.4492	3.4635	3.3285	2.8830	2.1699	2.1945	1.0918	1.0970
O5	1.3747	2.3627	2.3804	1.4492		2.2574	3.2114	2.9446	2.8636	3.3066	2.0603	2.0723
O6	1.2013	2.4634	3.5697	3.4635	2.2574		2.7383	2.8898	3.9512	4.4973	4.2216	3.9712
H7	2.1601	1.0906	2.2245	3.3285	3.2114	2.7383		1.7659	2.4342	2.8198	4.1405	3.9386
H8	2.1315	1.0968	2.1916	2.8830	2.9446	2.8898	1.7659		3.0594	2.4525	3.9362	2.9839
H9	2.8981	2.1674	1.0942	2.1699	2.8636	3.9512	2.4342	3.0594		1.7714	2.4138	3.0614
H10	3.3436	2.2116	1.0922	2.1945	3.3066	4.4973	2.8198	2.4525	1.7714		2.7842	2.4323
H11	3.1581	3.3181	2.2166	1.0918	2.0603	4.2216	4.1405	3.9362	2.4138	2.7842		1.7829
H12	2.8920	2.8804	2.1960	1.0970	2.0723	3.9712	3.9386	2.9839	3.0614	2.4323	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.844	C1	C2	H7	110.170
C1	C2	H8	107.581	C1	O5	C4	110.480
C2	C1	O5	108.960	C2	C1	O6	128.780
C2	C3	C4	101.901	C2	C3	H9	110.320
C2	C3	H10	114.033	C3	C2	H7	115.219
C3	C2	H8	112.102	C3	C4	O5	105.763
C3	C4	H11	114.012	C3	C4	H12	112.006
C4	C3	H9	110.087	C4	C3	H10	112.171
O5	C1	O6	122.259	O5	C4	H11	107.515
O5	C4	H12	108.158	H7	C2	H8	107.663
H9	C3	H10	108.225	H11	C4	H12	109.090

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

using model chemistry: B97D3/cc-pVTZ

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	0.233
2	C	-0.170
3	C	-0.153
4	C	0.038
5	O	-0.182
6	O	-0.263
7	H	0.097
8	H	0.095
9	H	0.083
10	H	0.080
11	H	0.078
12	H	0.066

	x	y	z	Total
	-4.158	1.409	0.369	4.406
CHELPG
AIM
ESP

	x	y	z
x	9.075	0.402	-0.081
y	0.402	7.490	0.017
z	-0.081	0.017	6.073

<r²>	140.836
(<r²>)^1/2	11.867

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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