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	hartrees
Energy at 0K	-265.498187
Energy at 298.15K	-265.503834
Nuclear repulsion energy	171.377768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	2982	20.63
2	A'	3269	2952	4.76
3	A'	2020	1824	528.53
4	A'	1678	1515	1.01
5	A'	1616	1459	16.71
6	A'	1472	1329	14.75
7	A'	1402	1266	14.21
8	A'	1199	1083	218.46
9	A'	1068	965	1.45
10	A'	1005	908	130.19
11	A'	960	866	19.33
12	A'	808	730	0.42
13	A'	525	474	6.46
14	A"	3378	3050	17.31
15	A"	3329	3006	0.44
16	A"	1328	1199	0.24
17	A"	1242	1122	0.65
18	A"	1193	1077	12.87
19	A"	883	798	5.60
20	A"	559	505	12.52
21	A"	192	174	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	-1.035	-0.277	0.000
C2	0.000	0.633	0.000
O3	-0.055	1.823	0.000
C4	1.075	-0.442	0.000
H5	1.697	-0.441	0.882
H6	1.697	-0.441	-0.882
C7	-0.107	-1.431	0.000
H8	-0.240	-2.021	-0.888
H9	-0.240	-2.021	0.888

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3782	2.3169	2.1170	2.8761	2.8761	1.4816	2.1127	2.1127
C2	1.3782		1.1909	1.5206	2.1937	2.1937	2.0668	2.8089	2.8089
O3	2.3169	1.1909		2.5313	2.9956	2.9956	3.2541	3.9492	3.9492
C4	2.1170	1.5206	2.5313		1.0794	1.0794	1.5408	2.2387	2.2387
H5	2.8761	2.1937	2.9956	1.0794		1.7644	2.2386	3.0634	2.4998
H6	2.8761	2.1937	2.9956	1.0794	1.7644		2.2386	2.4998	3.0634
C7	1.4816	2.0668	3.2541	1.5408	2.2386	2.2386		1.0748	1.0748
H8	2.1127	2.8089	3.9492	2.2387	3.0634	2.4998	1.0748		1.7769
H9	2.1127	2.8089	3.9492	2.2387	2.4998	3.0634	1.0748	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.650	O1	C2	C4	93.692
O1	C7	C4	88.900	O1	C7	H8	110.459
O1	C7	H9	110.459	C2	O1	C7	92.484
C2	C4	H5	113.998	C2	C4	H6	113.998
C2	C4	C7	84.925	O3	C2	C4	137.658
C4	C7	H8	116.593	C4	C7	H9	116.593
H5	C4	H6	109.629	H5	C4	C7	116.269
H6	C4	C7	116.269	H8	C7	H9	111.510

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

using model chemistry: HF/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	CHELPG
1	O	-0.657	-0.671
2	C	0.764	1.088
3	O	-0.500	-0.673
4	C	-0.498	-0.516
5	H	0.235	0.150
6	H	0.235	0.150
7	C	0.015	0.468
8	H	0.204	0.002
9	H	0.204	0.002

	x	y	z	Total
	3.065	-4.462	0.000	5.413
CHELPG	3.054	-4.488	0.000	5.429
AIM
ESP

	x	y	z
x	4.098	0.085	0.000
y	0.085	6.228	0.000
z	0.000	0.000	3.514

<r²>	95.187
(<r²>)^1/2	9.756

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

using model chemistry: HF/6-31G

States and conformations

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