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	hartrees
Energy at 0K	-265.739181
Energy at 298.15K	-265.744886
Nuclear repulsion energy	174.280194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	2939	11.30
2	A'	3226	2931	36.28
3	A'	2089	1898	670.16
4	A'	1657	1505	2.20
5	A'	1584	1439	15.21
6	A'	1496	1360	43.81
7	A'	1356	1232	8.19
8	A'	1252	1138	174.94
9	A'	1101	1000	92.44
10	A'	1074	976	62.85
11	A'	971	882	4.44
12	A'	829	753	0.30
13	A'	546	496	5.38
14	A"	3294	2993	23.69
15	A"	3276	2977	3.59
16	A"	1308	1189	0.08
17	A"	1274	1157	2.63
18	A"	1169	1062	6.75
19	A"	856	778	3.18
20	A"	574	522	9.65
21	A"	192	174	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.009	-0.258	0.000
C2	0.000	0.621	0.000
O3	-0.056	1.784	0.000
C4	1.077	-0.449	0.000
H5	1.694	-0.453	0.885
H6	1.694	-0.453	-0.885
C7	-0.130	-1.393	0.000
H8	-0.272	-1.989	-0.887
H9	-0.272	-1.989	0.887

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3386	2.2541	2.0947	2.8515	2.8515	1.4352	2.0803	2.0803
C2	1.3386		1.1647	1.5177	2.1925	2.1925	2.0177	2.7702	2.7702
O3	2.2541	1.1647		2.5039	2.9751	2.9751	3.1777	3.8824	3.8824
C4	2.0947	1.5177	2.5039		1.0793	1.0793	1.5319	2.2312	2.2312
H5	2.8515	2.1925	2.9751	1.0793		1.7701	2.2348	3.0605	2.4950
H6	2.8515	2.1925	2.9751	1.0793	1.7701		2.2348	2.4950	3.0605
C7	1.4352	2.0177	3.1777	1.5319	2.2348	2.2348		1.0786	1.0786
H8	2.0803	2.7702	3.8824	2.2312	3.0605	2.4950	1.0786		1.7747
H9	2.0803	2.7702	3.8824	2.2312	2.4950	3.0605	1.0786	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.304	O1	C2	C4	94.128
O1	C7	C4	89.754	O1	C7	H8	110.897
O1	C7	H9	110.897	C2	O1	C7	93.273
C2	C4	H5	114.118	C2	C4	H6	114.118
C2	C4	C7	82.845	O3	C2	C4	137.568
C4	C7	H8	116.372	C4	C7	H9	116.372
H5	C4	H6	110.179	H5	C4	C7	116.645
H6	C4	C7	116.645	H8	C7	H9	110.710

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.767
2	C	1.445
3	O	-0.922
4	C	-0.663
5	H	0.151
6	H	0.151
7	C	0.339
8	H	0.132
9	H	0.132

	x	y	z	Total
	2.178	-4.138	0.000	4.677
CHELPG
AIM
ESP

	x	y	z
x	5.281	0.033	0.000
y	0.033	6.728	0.000
z	0.000	0.000	4.435

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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