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	hartrees
Energy at 0K	-267.159079
Energy at 298.15K	-267.164517
Nuclear repulsion energy	171.197860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2981	2.65
2	A'	3091	2970	34.70
3	A'	1946	1870	432.84
4	A'	1537	1477	2.17
5	A'	1471	1413	9.55
6	A'	1356	1303	26.59
7	A'	1231	1183	11.93
8	A'	1120	1076	154.05
9	A'	1019	979	1.77
10	A'	951	914	92.64
11	A'	896	861	1.30
12	A'	754	725	0.89
13	A'	491	471	3.47
14	A"	3164	3040	13.96
15	A"	3148	3024	9.72
16	A"	1205	1158	0.06
17	A"	1159	1114	0.48
18	A"	1064	1022	4.09
19	A"	805	773	2.60
20	A"	517	497	3.49
21	A"	184	177	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.037	-0.278	0.000
C2	0.000	0.628	0.000
O3	-0.069	1.820	0.000
C4	1.089	-0.448	0.000
H5	1.717	-0.448	0.893
H6	1.717	-0.448	-0.893
C7	-0.106	-1.414	0.000
H8	-0.240	-2.021	-0.898
H9	-0.240	-2.021	0.898

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3773	2.3106	2.1327	2.9004	2.9004	1.4687	2.1163	2.1163
C2	1.3773		1.1939	1.5309	2.2146	2.2146	2.0450	2.8073	2.8073
O3	2.3106	1.1939		2.5467	3.0222	3.0222	3.2343	3.9481	3.9481
C4	2.1327	1.5309	2.5467		1.0920	1.0920	1.5366	2.2461	2.2461
H5	2.9004	2.2146	3.0222	1.0920		1.7862	2.2483	3.0839	2.5106
H6	2.9004	2.2146	3.0222	1.0920	1.7862		2.2483	2.5106	3.0839
C7	1.4687	2.0450	3.2343	1.5366	2.2483	2.2483		1.0918	1.0918
H8	2.1163	2.8073	3.9481	2.2461	3.0839	2.5106	1.0918		1.7957
H9	2.1163	2.8073	3.9481	2.2461	2.5106	3.0839	1.0918	1.7957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.817	O1	C2	C4	94.186
O1	C7	C4	90.383	O1	C7	H8	110.625
O1	C7	H9	110.625	C2	O1	C7	91.813
C2	C4	H5	114.159	C2	C4	H6	114.159
C2	C4	C7	83.618	O3	C2	C4	137.997
C4	C7	H8	116.395	C4	C7	H9	116.395
H5	C4	H6	109.748	H5	C4	C7	116.578
H6	C4	C7	116.578	H8	C7	H9	110.633

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

using model chemistry: B3LYP/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
1	O	-0.451
2	C	0.613
3	O	-0.427
4	C	-0.348
5	H	0.152
6	H	0.152
7	C	0.055
8	H	0.127
9	H	0.127

	x	y	z	Total
	2.043	-3.569	0.000	4.113
CHELPG
AIM
ESP

	x	y	z
x	4.615	0.117	0.000
y	0.117	6.505	0.000
z	0.000	0.000	3.930

<r²>	94.436
(<r²>)^1/2	9.718

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

using model chemistry: B3LYP/6-31G**

States and conformations

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