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	hartrees
Energy at 0K	-58.084437
Energy at 298.15K
HF Energy	-58.084437
Nuclear repulsion energy	127.877895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3211	60.47
2	A	3199	3199	13.02
3	A	3185	3185	17.62
4	A	3122	3122	24.81
5	A	3117	3117	58.92
6	A	3114	3114	26.63
7	A	1757	1757	360.27
8	A	1550	1550	1.52
9	A	1530	1530	12.04
10	A	1497	1497	15.97
11	A	1408	1408	5.42
12	A	1379	1379	1.10
13	A	1337	1337	6.10
14	A	1262	1262	7.13
15	A	1240	1240	8.96
16	A	1203	1203	2.24
17	A	1175	1175	267.23
18	A	1115	1115	15.71
19	A	1077	1077	40.81
20	A	1013	1013	64.87
21	A	950	950	11.29
22	A	913	913	8.31
23	A	879	879	22.99
24	A	807	807	10.65
25	A	665	665	4.76
26	A	636	636	8.81
27	A	526	526	4.40
28	A	470	470	4.43
29	A	194	194	5.05
30	A	139	139	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.901	-0.001	0.003
C2	-0.020	1.225	0.162
C3	-1.424	0.686	-0.212
C4	-1.309	-0.828	0.129
O5	0.121	-1.160	-0.050
O6	2.133	-0.035	-0.065
H7	0.338	2.041	-0.476
H8	0.033	1.562	1.209
H9	-1.613	0.823	-1.287
H10	-2.236	1.169	0.347
H11	-1.876	-1.481	-0.542
H12	-1.575	-1.045	1.173

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5423	2.4341	2.3635	1.3978	1.2344	2.1724	2.1566	2.9433	3.3660	3.1937	2.9303
C2	1.5423		1.5497	2.4251	2.3989	2.5051	1.0958	1.1007	2.1904	2.2244	3.3565	2.9312
C3	2.4341	1.5497		1.5566	2.4127	3.6324	2.2382	2.2155	1.0993	1.0978	2.2386	2.2220
C4	2.3635	2.4251	1.5566		1.4791	3.5382	3.3635	2.9465	2.1956	2.2128	1.0941	1.0992
O5	1.3978	2.3989	2.4127	1.4791		2.3056	3.2368	3.0002	2.9097	3.3373	2.0815	2.0939
O6	1.2344	2.5051	3.6324	3.5382	2.3056		2.7752	2.9296	4.0325	4.5507	4.2888	4.0375
H7	2.1724	1.0958	2.2382	3.3635	3.2368	2.7752		1.7779	2.4388	2.8393	4.1610	3.9874
H8	2.1566	1.1007	2.2155	2.9465	3.0002	2.9296	1.7779		3.0792	2.4588	3.9963	3.0626
H9	2.9433	2.1904	1.0993	2.1956	2.9097	4.0325	2.4388	3.0792		1.7819	2.4355	3.0883
H10	3.3660	2.2244	1.0978	2.2128	3.3373	4.5507	2.8393	2.4588	1.7819		2.8187	2.4539
H11	3.1937	3.3565	2.2386	1.0941	2.0815	4.2888	4.1610	3.9963	2.4355	2.8187		1.7954
H12	2.9303	2.9312	2.2220	1.0992	2.0939	4.0375	3.9874	3.0626	3.0883	2.4539	1.7954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.855	C1	C2	H7	109.708
C1	C2	H8	108.207	C1	O5	C4	110.444
C2	C1	O5	109.258	C2	C1	O6	128.554
C2	C3	C4	102.649	C2	C3	H9	110.405
C2	C3	H10	113.210	C3	C2	H7	114.470
C3	C2	H8	112.310	C3	C4	O5	105.240
C3	C4	H11	114.104	C3	C4	H12	112.442
C4	C3	H9	110.332	C4	C3	H10	111.781
O5	C1	O6	122.187	O5	C4	H11	107.029
O5	C4	H12	107.698	H7	C2	H8	108.073
H9	C3	H10	108.396	H11	C4	H12	109.883

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

using model chemistry: wB97X-D/CEP-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	-0.200
2	C	-0.165
3	C	-0.226
4	C	-0.220
5	O	-0.157
6	O	-0.074
7	H	0.195
8	H	0.167
9	H	0.147
10	H	0.172
11	H	0.201
12	H	0.162

	x	y	z	Total
	-5.301	2.225	0.536	5.774
CHELPG
AIM
ESP

	x	y	z
x	8.232	0.441	-0.077
y	0.441	6.247	0.024
z	-0.077	0.024	4.912

<r²>	118.492
(<r²>)^1/2	10.885

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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