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	hartrees
Energy at 0K	-266.920511
Energy at 298.15K	-266.925858
Nuclear repulsion energy	170.594155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3025	2993	4.76
2	A'	3014	2983	40.21
3	A'	1878	1858	422.62
4	A'	1486	1470	0.44
5	A'	1419	1405	13.60
6	A'	1301	1287	14.88
7	A'	1182	1170	18.87
8	A'	1064	1053	145.23
9	A'	1002	992	1.06
10	A'	901	891	80.97
11	A'	872	863	2.20
12	A'	730	722	1.01
13	A'	478	473	3.31
14	A"	3086	3054	20.80
15	A"	3069	3037	7.41
16	A"	1173	1160	0.04
17	A"	1127	1116	0.49
18	A"	1030	1020	2.47
19	A"	783	775	2.51
20	A"	500	495	1.58
21	A"	181	179	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.044	-0.284	0.000
C2	0.000	0.630	0.000
O3	-0.076	1.825	0.000
C4	1.091	-0.446	0.000
H5	1.725	-0.442	0.897
H6	1.725	-0.442	-0.897
C7	-0.096	-1.417	0.000
H8	-0.231	-2.025	-0.905
H9	-0.231	-2.025	0.905

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3883	2.3208	2.1419	2.9156	2.9156	1.4771	2.1233	2.1233
C2	1.3883		1.1967	1.5328	2.2206	2.2206	2.0494	2.8144	2.8144
O3	2.3208	1.1967		2.5530	3.0308	3.0308	3.2415	3.9572	3.9572
C4	2.1419	1.5328	2.5530		1.0986	1.0986	1.5337	2.2494	2.2494
H5	2.9156	2.2206	3.0308	1.0986		1.7948	2.2521	3.0951	2.5164
H6	2.9156	2.2206	3.0308	1.0986	1.7948		2.2521	2.5164	3.0951
C7	1.4771	2.0494	3.2415	1.5337	2.2521	2.2521		1.0983	1.0983
H8	2.1233	2.8144	3.9572	2.2494	3.0951	2.5164	1.0983		1.8093
H9	2.1233	2.8144	3.9572	2.2494	2.5164	3.0951	1.0983	1.8093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.583	O1	C2	C4	94.186
O1	C7	C4	90.678	O1	C7	H8	110.202
O1	C7	H9	110.202	C2	O1	C7	91.265
C2	C4	H5	114.086	C2	C4	H6	114.086
C2	C4	C7	83.871	O3	C2	C4	138.231
C4	C7	H8	116.463	C4	C7	H9	116.463
H5	C4	H6	109.538	H5	C4	C7	116.677
H6	C4	C7	116.677	H8	C7	H9	110.915

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

using model chemistry: PBEPBE/6-311G*

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	-0.237
2	C	0.370
3	O	-0.262
4	C	-0.621
5	H	0.256
6	H	0.256
7	C	-0.218
8	H	0.227
9	H	0.227

	x	y	z	Total
	1.970	-3.425	0.000	3.951
CHELPG
AIM
ESP

	x	y	z
x	5.064	0.094	0.000
y	0.094	6.970	0.000
z	0.000	0.000	4.166

<r²>	95.119
(<r²>)^1/2	9.753

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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