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	hartrees
Energy at 0K	-306.305004
Energy at 298.15K
HF Energy	-306.305004
Nuclear repulsion energy	239.065658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3036	14.08
2	A	3084	3023	37.64
3	A	3074	3014	19.63
4	A	3023	2964	27.29
5	A	3009	2950	9.28
6	A	2996	2938	51.76
7	A	1839	1803	335.28
8	A	1521	1491	0.45
9	A	1496	1467	3.76
10	A	1464	1436	6.52
11	A	1378	1351	15.14
12	A	1331	1305	1.92
13	A	1289	1263	5.54
14	A	1243	1219	5.31
15	A	1201	1177	6.43
16	A	1181	1158	2.92
17	A	1132	1110	193.75
18	A	1082	1061	13.30
19	A	1029	1009	56.09
20	A	990	970	33.53
21	A	921	903	4.10
22	A	884	866	9.81
23	A	860	844	20.03
24	A	786	770	3.97
25	A	666	653	3.76
26	A	624	612	4.52
27	A	517	506	2.76
28	A	473	464	2.64
29	A	207	203	1.91
30	A	147	145	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	0.001	0.004
C2	-0.032	1.211	0.176
C3	-1.408	0.670	-0.229
C4	-1.275	-0.821	0.132
O5	0.127	-1.144	-0.044
O6	2.099	-0.026	-0.075
H7	0.332	2.055	-0.420
H8	-0.003	1.511	1.235
H9	-1.558	0.784	-1.312
H10	-2.249	1.150	0.287
H11	-1.852	-1.492	-0.516
H12	-1.545	-1.016	1.182

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5324	2.4075	2.3224	1.3786	1.2084	2.1712	2.1446	2.8902	3.3572	3.1674	2.8925
C2	1.5324		1.5330	2.3827	2.3705	2.4760	1.0956	1.1018	2.1739	2.2206	3.3312	2.8743
C3	2.4075	1.5330		1.5398	2.3835	3.5782	2.2324	2.1967	1.0993	1.0973	2.2260	2.2026
C4	2.3224	2.3827	1.5398		1.4496	3.4724	3.3410	2.8767	2.1772	2.2040	1.0964	1.1017
O5	1.3786	2.3705	2.3835	1.4496		2.2669	3.2280	2.9502	2.8574	3.3192	2.0635	2.0773
O6	1.2084	2.4760	3.5782	3.4724	2.2669		2.7516	2.9146	3.9445	4.5181	4.2365	3.9795
H7	2.1712	1.0956	2.2324	3.3410	3.2280	2.7516		1.7745	2.4467	2.8251	4.1670	3.9400
H8	2.1446	1.1018	2.1967	2.8767	2.9502	2.9146	1.7745		3.0720	2.4642	3.9376	2.9609
H9	2.8902	2.1739	1.0993	2.1772	2.8574	3.9445	2.4467	3.0720		1.7802	2.4291	3.0754
H10	3.3572	2.2206	1.0973	2.2040	3.3192	4.5181	2.8251	2.4642	1.7802		2.7903	2.4467
H11	3.1674	3.3312	2.2260	1.0964	2.0635	4.2365	4.1670	3.9376	2.4291	2.7903		1.7897
H12	2.8925	2.8743	2.2026	1.1017	2.0773	3.9795	3.9400	2.9609	3.0754	2.4467	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.510	C1	C2	H7	110.315
C1	C2	H8	107.887	C1	O5	C4	110.376
C2	C1	O5	108.929	C2	C1	O6	128.824
C2	C3	C4	101.680	C2	C3	H9	110.261
C2	C3	H10	114.160	C3	C2	H7	115.252
C3	C2	H8	111.924	C3	C4	O5	105.710
C3	C4	H11	114.155	C3	C4	H12	111.925
C4	C3	H9	110.046	C4	C3	H10	112.300
O5	C1	O6	122.246	O5	C4	H11	107.483
O5	C4	H12	108.252	H7	C2	H8	107.713
H9	C3	H10	108.274	H11	C4	H12	109.023

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

using model chemistry: B97D3/6-31G*

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	0.596
2	C	-0.393
3	C	-0.321
4	C	-0.054
5	O	-0.426
6	O	-0.439
7	H	0.190
8	H	0.186
9	H	0.170
10	H	0.162
11	H	0.169
12	H	0.159

	x	y	z	Total
	-4.109	1.426	0.385	4.366
CHELPG
AIM
ESP

	x	y	z
x	8.171	0.485	-0.119
y	0.485	6.502	0.034
z	-0.119	0.034	5.381

<r²>	141.122
(<r²>)^1/2	11.879

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

using model chemistry: B97D3/6-31G*

States and conformations

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