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	hartrees
Energy at 0K	-306.444761
Energy at 298.15K
HF Energy	-306.444761
Nuclear repulsion energy	236.487280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3057	37.21
2	A	3165	3042	12.67
3	A	3151	3029	15.79
4	A	3091	2971	34.57
5	A	3089	2969	35.35
6	A	3078	2959	11.96
7	A	1756	1687	357.30
8	A	1536	1477	1.25
9	A	1522	1463	11.78
10	A	1495	1437	16.70
11	A	1387	1333	2.10
12	A	1363	1310	1.94
13	A	1324	1273	5.45
14	A	1252	1203	4.11
15	A	1226	1178	3.66
16	A	1189	1143	2.25
17	A	1139	1095	201.53
18	A	1110	1067	39.91
19	A	1057	1016	28.00
20	A	986	948	62.24
21	A	934	897	11.23
22	A	900	865	8.45
23	A	866	833	28.10
24	A	789	758	13.26
25	A	663	637	2.84
26	A	634	609	8.06
27	A	528	507	3.59
28	A	468	449	3.56
29	A	190	183	4.66
30	A	145	140	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.903	-0.002	0.004
C2	-0.014	1.217	0.160
C3	-1.418	0.689	-0.209
C4	-1.316	-0.820	0.125
O5	0.118	-1.161	-0.046
O6	2.131	-0.037	-0.065
H7	0.342	2.035	-0.471
H8	0.041	1.553	1.204
H9	-1.606	0.828	-1.279
H10	-2.224	1.176	0.347
H11	-1.880	-1.466	-0.551
H12	-1.591	-1.041	1.163

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5338	2.4311	2.3689	1.4008	1.2300	2.1655	2.1451	2.9381	3.3597	3.1937	2.9397
C2	1.5338		1.5447	2.4186	2.3906	2.4953	1.0926	1.0980	2.1814	2.2185	3.3450	2.9307
C3	2.4311	1.5447		1.5489	2.4095	3.6252	2.2314	2.2070	1.0956	1.0940	2.2304	2.2141
C4	2.3689	2.4186	1.5489		1.4839	3.5401	3.3555	2.9392	2.1843	2.2046	1.0918	1.0962
O5	1.4008	2.3906	2.4095	1.4839		2.3052	3.2317	2.9886	2.9063	3.3319	2.0833	2.0964
O6	1.2300	2.4953	3.6252	3.5401	2.3052		2.7676	2.9169	4.0235	4.5399	4.2854	4.0452
H7	2.1655	1.0926	2.2314	3.3555	3.2317	2.7676		1.7689	2.4307	2.8273	4.1478	3.9830
H8	2.1451	1.0980	2.2070	2.9392	2.9886	2.9169	1.7689		3.0669	2.4510	3.9857	3.0640
H9	2.9381	2.1814	1.0956	2.1843	2.9063	4.0235	2.4307	3.0669		1.7742	2.4220	3.0748
H10	3.3597	2.2185	1.0940	2.2046	3.3319	4.5399	2.8273	2.4510	1.7742		2.8121	2.4456
H11	3.1937	3.3450	2.2304	1.0918	2.0833	4.2854	4.1478	3.9857	2.4220	2.8121		1.7900
H12	2.9397	2.9307	2.2141	1.0962	2.0964	4.0452	3.9830	3.0640	3.0748	2.4456	1.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.313	C1	C2	H7	109.941
C1	C2	H8	108.044	C1	O5	C4	110.372
C2	C1	O5	109.015	C2	C1	O6	128.733
C2	C3	C4	102.848	C2	C3	H9	110.257
C2	C3	H10	113.334	C3	C2	H7	114.492
C3	C2	H8	112.155	C3	C4	O5	105.192
C3	C4	H11	114.147	C3	C4	H12	112.535
C4	C3	H9	110.191	C4	C3	H10	111.899
O5	C1	O6	122.251	O5	C4	H11	106.982
O5	C4	H12	107.742	H7	C2	H8	107.707
H9	C3	H10	108.250	H11	C4	H12	109.794

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

using model chemistry: B3LYP/LANL2DZ

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	0.251
2	C	-0.483
3	C	-0.399
4	C	-0.249
5	O	-0.259
6	O	-0.235
7	H	0.252
8	H	0.237
9	H	0.224
10	H	0.221
11	H	0.228
12	H	0.211

	x	y	z	Total
	-5.071	2.174	0.492	5.539
CHELPG
AIM
ESP

	x	y	z
x	8.209	0.460	-0.096
y	0.460	6.269	0.038
z	-0.096	0.038	4.996

<r²>	144.550
(<r²>)^1/2	12.023

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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