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	hartrees
Energy at 0K	-264.145059
Energy at 298.15K	-264.150639
Nuclear repulsion energy	170.743934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	2982	21.61
2	A'	3275	2956	4.32
3	A'	2075	1873	450.07
4	A'	1677	1513	1.80
5	A'	1601	1445	16.26
6	A'	1454	1312	9.17
7	A'	1381	1247	21.15
8	A'	1145	1033	196.54
9	A'	1036	935	55.00
10	A'	997	900	68.46
11	A'	929	839	6.16
12	A'	796	719	1.88
13	A'	520	469	5.22
14	A"	3372	3044	14.90
15	A"	3332	3007	0.04
16	A"	1328	1199	0.04
17	A"	1236	1116	0.01
18	A"	1168	1054	13.54
19	A"	860	777	7.17
20	A"	559	505	7.16
21	A"	174	157	0.14

Atom	x (Å)	y (Å)	z (Å)
O1	-1.039	-0.280	0.000
C2	0.000	0.644	0.000
O3	-0.072	1.824	0.000
C4	1.089	-0.443	0.000
H5	1.701	-0.444	0.889
H6	1.701	-0.444	-0.889
C7	-0.102	-1.437	0.000
H8	-0.220	-2.024	-0.892
H9	-0.220	-2.024	0.892

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3900	2.3155	2.1343	2.8854	2.8854	1.4890	2.1235	2.1235
C2	1.3900		1.1825	1.5387	2.2062	2.2062	2.0830	2.8213	2.8213
O3	2.3155	1.1825		2.5471	3.0129	3.0129	3.2610	3.9528	3.9528
C4	2.1343	1.5387	2.5471		1.0792	1.0792	1.5511	2.2376	2.2376
H5	2.8854	2.2062	3.0129	1.0792		1.7776	2.2420	3.0588	2.4869
H6	2.8854	2.2062	3.0129	1.0792	1.7776		2.2420	2.4869	3.0588
C7	1.4890	2.0830	3.2610	1.5511	2.2420	2.2420		1.0743	1.0743
H8	2.1235	2.8213	3.9528	2.2376	3.0588	2.4869	1.0743		1.7840
H9	2.1235	2.8213	3.9528	2.2376	2.4869	3.0588	1.0743	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.158	O1	C2	C4	93.428
O1	C7	C4	89.164	O1	C7	H8	110.837
O1	C7	H9	110.837	C2	O1	C7	92.628
C2	C4	H5	113.709	C2	C4	H6	113.709
C2	C4	C7	84.780	O3	C2	C4	138.414
C4	C7	H8	115.734	C4	C7	H9	115.734
H5	C4	H6	110.894	H5	C4	C7	115.780
H6	C4	C7	115.780	H8	C7	H9	112.259

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

using model chemistry: HF/3-21G*

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	-0.634	-0.604
2	C	0.881	0.986
3	O	-0.567	-0.599
4	C	-0.630	-0.498
5	H	0.279	0.152
6	H	0.279	0.152
7	C	-0.094	0.360
8	H	0.243	0.025
9	H	0.243	0.025

	x	y	z	Total
	2.886	-3.927	0.000	4.873
CHELPG	2.879	-3.944	0.000	4.882
AIM
ESP

	x	y	z
x	3.850	0.083	0.000
y	0.083	5.827	0.000
z	0.000	0.000	3.319

<r²>	95.513
(<r²>)^1/2	9.773

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

using model chemistry: HF/3-21G*

States and conformations

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