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	hartrees
Energy at 0K	-266.860838
Energy at 298.15K	-266.866311
HF Energy	-266.860838
Nuclear repulsion energy	172.096241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	2980	1.31
2	A'	3123	2968	32.93
3	A'	1984	1885	455.68
4	A'	1551	1474	1.55
5	A'	1480	1407	13.22
6	A'	1376	1308	31.16
7	A'	1244	1182	16.66
8	A'	1152	1095	155.97
9	A'	1048	996	3.81
10	A'	999	949	88.21
11	A'	920	875	2.19
12	A'	766	728	0.71
13	A'	501	476	4.06
14	A"	3200	3041	8.55
15	A"	3182	3024	11.46
16	A"	1215	1155	0.05
17	A"	1176	1117	0.47
18	A"	1075	1022	4.85
19	A"	810	770	3.14
20	A"	522	496	3.08
21	A"	184	174	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.030	-0.277	0.000
C2	0.000	0.622	0.000
O3	-0.068	1.811	0.000
C4	1.084	-0.447	0.000
H5	1.712	-0.447	0.894
H6	1.712	-0.447	-0.894
C7	-0.109	-1.402	0.000
H8	-0.244	-2.010	-0.898
H9	-0.244	-2.010	0.898

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3673	2.2986	2.1212	2.8895	2.8895	1.4547	2.1042	2.1042
C2	1.3673		1.1907	1.5227	2.2079	2.2079	2.0276	2.7915	2.7915
O3	2.2986	1.1907		2.5350	3.0116	3.0116	3.2137	3.9286	3.9286
C4	2.1212	1.5227	2.5350		1.0924	1.0924	1.5286	2.2387	2.2387
H5	2.8895	2.2079	3.0116	1.0924		1.7878	2.2422	3.0784	2.5032
H6	2.8895	2.2079	3.0116	1.0924	1.7878		2.2422	2.5032	3.0784
C7	1.4547	2.0276	3.2137	1.5286	2.2422	2.2422		1.0923	1.0923
H8	2.1042	2.7915	3.9286	2.2387	3.0784	2.5032	1.0923		1.7958
H9	2.1042	2.7915	3.9286	2.2387	2.5032	3.0784	1.0923	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.817	O1	C2	C4	94.292
O1	C7	C4	90.607	O1	C7	H8	110.604
O1	C7	H9	110.604	C2	O1	C7	91.810
C2	C4	H5	114.185	C2	C4	H6	114.185
C2	C4	C7	83.291	O3	C2	C4	137.891
C4	C7	H8	116.352	C4	C7	H9	116.352
H5	C4	H6	109.821	H5	C4	C7	116.638
H6	C4	C7	116.638	H8	C7	H9	110.583

All results from a given calculation for C₃H₄O₂ (β–Propiolactone)

using model chemistry: PBE1PBE/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	O	-0.448
2	C	0.642
3	O	-0.434
4	C	-0.519
5	H	0.225
6	H	0.225
7	C	-0.084
8	H	0.196
9	H	0.196

	x	y	z	Total
	2.039	-3.600	0.000	4.137
CHELPG
AIM
ESP

	x	y	z
x	4.545	0.121	0.000
y	0.121	6.385	0.000
z	0.000	0.000	3.883

<r²>	93.575
(<r²>)^1/2	9.673

All results from a given calculation for C3H4O2 (β–Propiolactone)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (β–Propiolactone)