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	hartrees
Energy at 0K	-304.625308
Energy at 298.15K
HF Energy	-304.625308
Nuclear repulsion energy	236.173465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3114	14.49
2	A	3106	3106	22.32
3	A	3096	3096	13.08
4	A	3042	3042	18.97
5	A	3019	3019	6.73
6	A	3013	3013	41.88
7	A	1783	1783	242.63
8	A	1536	1536	0.84
9	A	1516	1516	5.85
10	A	1486	1486	10.32
11	A	1352	1352	0.37
12	A	1352	1352	1.74
13	A	1308	1308	5.57
14	A	1253	1253	4.32
15	A	1205	1205	2.08
16	A	1166	1166	2.62
17	A	1097	1097	15.87
18	A	1055	1055	159.43
19	A	1003	1003	18.58
20	A	945	945	50.97
21	A	911	911	1.33
22	A	876	876	11.13
23	A	851	851	40.11
24	A	747	747	7.11
25	A	652	652	4.82
26	A	615	615	2.91
27	A	515	515	1.85
28	A	457	457	1.72
29	A	212	212	3.23
30	A	147	147	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.908	0.007	0.005
C2	-0.033	1.216	0.195
C3	-1.407	0.681	-0.256
C4	-1.313	-0.815	0.143
O5	0.125	-1.173	-0.044
O6	2.127	-0.026	-0.080
H7	0.335	2.073	-0.379
H8	-0.041	1.477	1.266
H9	-1.501	0.767	-1.347
H10	-2.254	1.182	0.226
H11	-1.902	-1.481	-0.495
H12	-1.576	-0.962	1.200

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5439	2.4256	2.3724	1.4176	1.2225	2.1781	2.1562	2.8654	3.3808	3.2189	2.9216
C2	1.5439		1.5423	2.4014	2.4066	2.5072	1.0946	1.1022	2.1755	2.2219	3.3531	2.8525
C3	2.4256	1.5423		1.5506	2.4144	3.6088	2.2336	2.1942	1.0984	1.0960	2.2304	2.2020
C4	2.3724	2.4014	1.5506		1.4936	3.5365	3.3657	2.8510	2.1813	2.2087	1.0941	1.0996
O5	1.4176	2.4066	2.4144	1.4936		2.3080	3.2703	2.9605	2.8473	3.3584	2.0989	2.1174
O6	1.2225	2.5072	3.6088	3.5365	2.3080		2.7765	2.9619	3.9240	4.5554	4.3037	4.0280
H7	2.1781	1.0946	2.2336	3.3657	3.2703	2.7765		1.7891	2.4522	2.8046	4.2010	3.9187
H8	2.1562	1.1022	2.1942	2.8510	2.9605	2.9619	1.7891		3.0756	2.4626	3.9126	2.8819
H9	2.8654	2.1755	1.0984	2.1813	2.8473	3.9240	2.4522	3.0756		1.7931	2.4377	3.0800
H10	3.3808	2.2219	1.0960	2.2087	3.3584	4.5554	2.8046	2.4626	1.7931		2.7810	2.4506
H11	3.2189	3.3531	2.2304	1.0941	2.0989	4.3037	4.2010	3.9126	2.4377	2.7810		1.8026
H12	2.9216	2.8525	2.2020	1.0996	2.1174	4.0280	3.9187	2.8819	3.0800	2.4506	1.8026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.616	C1	C2	H7	110.113
C1	C2	H8	107.983	C1	O5	C4	109.134
C2	C1	O5	108.635	C2	C1	O6	129.635
C2	C3	C4	101.866	C2	C3	H9	109.801
C2	C3	H10	113.665	C3	C2	H7	114.732
C3	C2	H8	111.050	C3	C4	O5	104.941
C3	C4	H11	113.872	C3	C4	H12	111.238
C4	C3	H9	109.676	C4	C3	H10	111.992
O5	C1	O6	121.724	O5	C4	H11	107.402
O5	C4	H12	108.523	H7	C2	H8	109.059
H9	C3	H10	109.594	H11	C4	H12	110.515

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

using model chemistry: B97D3/3-21G*

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	0.643
2	C	-0.508
3	C	-0.442
4	C	-0.165
5	O	-0.455
6	O	-0.459
7	H	0.245
8	H	0.246
9	H	0.230
10	H	0.217
11	H	0.230
12	H	0.219

	x	y	z	Total
	-4.094	1.666	0.441	4.442
CHELPG
AIM
ESP

	x	y	z
x	7.826	0.531	-0.149
y	0.531	6.008	0.043
z	-0.149	0.043	4.895

<r²>	143.911
(<r²>)^1/2	11.996

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

using model chemistry: B97D3/3-21G*

States and conformations

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