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	hartrees
Energy at 0K	-302.527613
Energy at 298.15K
HF Energy	-302.527613
Nuclear repulsion energy	235.515559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3552	3552	0.12
2	A	3539	3539	1.01
3	A	3488	3488	0.97
4	A	3436	3436	0.17
5	A	3424	3424	2.59
6	A	3370	3370	4.39
7	A	1989	1989	123.02
8	A	1684	1684	0.93
9	A	1672	1672	1.74
10	A	1653	1653	2.52
11	A	1501	1501	5.13
12	A	1475	1475	1.12
13	A	1426	1426	3.61
14	A	1352	1352	1.38
15	A	1325	1325	31.66
16	A	1301	1301	114.03
17	A	1260	1260	12.85
18	A	1183	1183	20.28
19	A	1155	1155	2.57
20	A	1109	1109	13.73
21	A	1022	1022	1.17
22	A	961	961	1.40
23	A	920	920	5.28
24	A	842	842	4.70
25	A	699	699	2.33
26	A	648	648	3.36
27	A	528	528	2.44
28	A	479	479	5.08
29	A	179	179	1.75
30	A	127	127	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.901	0.015	0.008
C2	-0.054	1.248	0.145
C3	-1.439	0.665	-0.200
C4	-1.264	-0.847	0.129
O5	0.146	-1.185	-0.060
O6	2.131	-0.005	-0.053
H7	0.262	2.055	-0.528
H8	-0.016	1.618	1.178
H9	-1.658	0.796	-1.267
H10	-2.251	1.112	0.386
H11	-1.866	-1.496	-0.530
H12	-1.553	-1.051	1.178

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5657	2.4373	2.3332	1.4200	1.2317	2.2029	2.1861	2.9633	3.3582	3.1981	2.9205
C2	1.5657		1.5415	2.4194	2.4504	2.5269	1.0964	1.0985	2.1833	2.2138	3.3565	2.9332
C3	2.4373	1.5415		1.5576	2.4404	3.6353	2.2208	2.1984	1.0967	1.0960	2.2271	2.2045
C4	2.3332	2.4194	1.5576		1.4617	3.5022	3.3435	2.9553	2.1921	2.2086	1.1038	1.1074
O5	1.4200	2.4504	2.4404	1.4617		2.3095	3.2754	3.0690	2.9386	3.3495	2.0891	2.1067
O6	1.2317	2.5269	3.6353	3.5022	2.3095		2.8212	2.9597	4.0582	4.5430	4.2924	4.0227
H7	2.2029	1.0964	2.2208	3.3435	3.2754	2.8212		1.7828	2.4115	2.8351	4.1391	3.9815
H8	2.1861	1.0985	2.1984	2.9553	3.0690	2.9597	1.7828		3.0576	2.4246	4.0044	3.0802
H9	2.9633	2.1833	1.0967	2.1921	2.9386	4.0582	2.4115	3.0576		1.7836	2.4163	3.0667
H10	3.3582	2.2138	1.0960	2.2086	3.3495	4.5430	2.8351	2.4246	1.7836		2.7902	2.4074
H11	3.1981	3.3565	2.2271	1.1038	2.0891	4.2924	4.1391	4.0044	2.4163	2.7902		1.7931
H12	2.9205	2.9332	2.2045	1.1074	2.1067	4.0227	3.9815	3.0802	3.0667	2.4074	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.331	C1	C2	H7	110.448
C1	C2	H8	109.019	C1	O5	C4	108.110
C2	C1	O5	110.222	C2	C1	O6	128.802
C2	C3	C4	102.642	C2	C3	H9	110.566
C2	C3	H10	113.053	C3	C2	H7	113.609
C3	C2	H8	111.652	C3	C4	O5	107.807
C3	C4	H11	112.492	C3	C4	H12	110.488
C4	C3	H9	110.137	C4	C3	H10	111.478
O5	C1	O6	120.973	O5	C4	H11	108.225
O5	C4	H12	109.396	H7	C2	H8	108.634
H9	C3	H10	108.858	H11	C4	H12	108.374

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

using model chemistry: M06-2X/STO-3G

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	0.239
2	C	-0.160
3	C	-0.138
4	C	-0.037
5	O	-0.195
6	O	-0.210
7	H	0.090
8	H	0.087
9	H	0.080
10	H	0.082
11	H	0.085
12	H	0.076

	x	y	z	Total
	-2.882	1.205	0.276	3.135
CHELPG
AIM
ESP

	x	y	z
x	5.085	0.418	-0.110
y	0.418	3.480	0.036
z	-0.110	0.036	2.652

<r²>	143.281
(<r²>)^1/2	11.970

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

using model chemistry: M06-2X/STO-3G

States and conformations

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