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	hartrees
Energy at 0K	-266.853844
Energy at 298.15K	-266.859176
HF Energy	-266.853844
Nuclear repulsion energy	170.229979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	2991	2.54
2	A'	3027	2977	34.68
3	A'	1893	1861	381.68
4	A'	1499	1474	1.62
5	A'	1434	1411	10.34
6	A'	1309	1287	19.51
7	A'	1189	1170	14.86
8	A'	1078	1060	136.07
9	A'	1006	989	1.08
10	A'	914	899	78.94
11	A'	877	863	0.61
12	A'	728	716	0.93
13	A'	474	466	3.28
14	A"	3102	3050	10.75
15	A"	3083	3032	11.96
16	A"	1172	1153	0.07
17	A"	1124	1106	0.19
18	A"	1031	1014	2.92
19	A"	786	773	2.55
20	A"	499	490	1.64
21	A"	182	179	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.041	-0.273	0.000
C2	0.000	0.628	0.000
O3	-0.060	1.827	0.000
C4	1.095	-0.458	0.000
H5	1.728	-0.467	0.900
H6	1.728	-0.467	-0.900
C7	-0.118	-1.412	0.000
H8	-0.254	-2.025	-0.904
H9	-0.254	-2.025	0.904

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3762	2.3174	2.1437	2.9175	2.9175	1.4658	2.1228	2.1228
C2	1.3762		1.2007	1.5417	2.2345	2.2345	2.0427	2.8138	2.8138
O3	2.3174	1.2007		2.5600	3.0444	3.0444	3.2390	3.9611	3.9611
C4	2.1437	1.5417	2.5600		1.1002	1.1002	1.5431	2.2566	2.2566
H5	2.9175	2.2345	3.0444	1.1002		1.8000	2.2602	3.0996	2.5205
H6	2.9175	2.2345	3.0444	1.1002	1.8000		2.2602	2.5205	3.0996
C7	1.4658	2.0427	3.2390	1.5431	2.2602	2.2602		1.1008	1.1008
H8	2.1228	2.8138	3.9611	2.2566	3.0996	2.5205	1.1008		1.8081
H9	2.1228	2.8138	3.9611	2.2566	2.5205	3.0996	1.1008	1.8081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.993	O1	C2	C4	94.387
O1	C7	C4	90.834	O1	C7	H8	110.802
O1	C7	H9	110.802	C2	O1	C7	91.847
C2	C4	H5	114.485	C2	C4	H6	114.485
C2	C4	C7	82.932	O3	C2	C4	137.620
C4	C7	H8	116.188	C4	C7	H9	116.188
H5	C4	H6	109.777	H5	C4	C7	116.537
H6	C4	C7	116.537	H8	C7	H9	110.423

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

using model chemistry: PBEPBEultrafine/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	-0.397
2	C	0.575
3	O	-0.398
4	C	-0.467
5	H	0.204
6	H	0.204
7	C	-0.081
8	H	0.180
9	H	0.180

	x	y	z	Total
	1.941	-3.401	0.000	3.916
CHELPG
AIM
ESP

	x	y	z
x	4.750	0.111	-0.000
y	0.111	6.727	0.001
z	-0.000	0.001	3.987

<r²>	95.184
(<r²>)^1/2	9.756

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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