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	hartrees
Energy at 0K	-50.024980
Energy at 298.15K	-50.030610
Nuclear repulsion energy	91.369495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	2996	45.56
2	A'	3299	2974	16.47
3	A'	1969	1775	557.87
4	A'	1660	1497	0.75
5	A'	1611	1452	21.45
6	A'	1470	1325	22.55
7	A'	1389	1252	7.55
8	A'	1203	1085	224.59
9	A'	1074	969	5.93
10	A'	1030	928	140.68
11	A'	975	879	19.99
12	A'	800	721	0.15
13	A'	514	463	8.90
14	A"	3404	3068	55.03
15	A"	3373	3041	2.88
16	A"	1313	1183	0.22
17	A"	1235	1113	1.78
18	A"	1176	1060	11.80
19	A"	871	785	8.49
20	A"	561	506	13.98
21	A"	189	171	0.15

Atom	x (Å)	y (Å)	z (Å)
O1	-1.053	-0.248	0.000
C2	0.000	0.660	0.000
O3	-0.048	1.864	0.000
C4	1.077	-0.440	0.000
H5	1.699	-0.447	0.887
H6	1.699	-0.447	-0.887
C7	-0.136	-1.416	0.000
H8	-0.279	-2.009	-0.893
H9	-0.279	-2.009	0.893

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3906	2.3390	2.1382	2.8976	2.8976	1.4845	2.1200	2.1200
C2	1.3906		1.2046	1.5399	2.2132	2.2132	2.0806	2.8282	2.8282
O3	2.3390	1.2046		2.5642	3.0294	3.0294	3.2809	3.9809	3.9809
C4	2.1382	1.5399	2.5642		1.0831	1.0831	1.5563	2.2572	2.2572
H5	2.8976	2.2132	3.0294	1.0831		1.7736	2.2563	3.0851	2.5201
H6	2.8976	2.2132	3.0294	1.0831	1.7736		2.2563	2.5201	3.0851
C7	1.4845	2.0806	3.2809	1.5563	2.2563	2.2563		1.0812	1.0812
H8	2.1200	2.8282	3.9809	2.2572	3.0851	2.5201	1.0812		1.7855
H9	2.1200	2.8282	3.9809	2.2572	2.5201	3.0851	1.0812	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.517	O1	C2	C4	93.574
O1	C7	C4	89.330	O1	C7	H8	110.450
O1	C7	H9	110.450	C2	O1	C7	92.656
C2	C4	H5	113.943	C2	C4	H6	113.943
C2	C4	C7	84.440	O3	C2	C4	137.909
C4	C7	H8	116.548	C4	C7	H9	116.548
H5	C4	H6	109.913	H5	C4	C7	116.335
H6	C4	C7	116.335	H8	C7	H9	111.319

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

using model chemistry: HF/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	O	-0.313
2	C	-0.017
3	O	-0.160
4	C	-0.027
5	H	0.163
6	H	0.163
7	C	-0.127
8	H	0.159
9	H	0.159

	x	y	z	Total
	3.128	-4.772	0.000	5.706
CHELPG
AIM
ESP

	x	y	z
x	4.282	0.091	0.000
y	0.091	6.363	0.000
z	0.000	0.000	3.389

<r²>	79.895
(<r²>)^1/2	8.938

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

using model chemistry: HF/CEP-31G

States and conformations

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