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	hartrees
Energy at 0K	-50.179600
Energy at 298.15K	-50.185262
Nuclear repulsion energy	92.881008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	2951	31.54
2	A'	3256	2941	31.15
3	A'	2066	1867	682.33
4	A'	1665	1504	5.23
5	A'	1597	1443	16.06
6	A'	1501	1356	57.20
7	A'	1365	1233	9.36
8	A'	1247	1127	191.40
9	A'	1105	998	115.25
10	A'	1072	969	47.55
11	A'	972	878	5.46
12	A'	821	741	0.18
13	A'	537	485	6.10
14	A"	3334	3012	48.06
15	A"	3316	2995	0.10
16	A"	1308	1182	0.02
17	A"	1270	1148	2.49
18	A"	1165	1053	7.51
19	A"	851	769	2.60
20	A"	565	510	10.20
21	A"	184	166	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.030	-0.229	0.000
C2	0.000	0.647	0.000
O3	-0.043	1.824	0.000
C4	1.072	-0.445	0.000
H5	1.691	-0.456	0.888
H6	1.691	-0.456	-0.888
C7	-0.155	-1.380	0.000
H8	-0.306	-1.975	-0.891
H9	-0.306	-1.975	0.891

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3522	2.2781	2.1134	2.8718	2.8718	1.4463	2.0900	2.0900
C2	1.3522		1.1780	1.5303	2.2060	2.2060	2.0328	2.7863	2.7863
O3	2.2781	1.1780		2.5284	2.9996	2.9996	3.2061	3.9114	3.9114
C4	2.1134	1.5303	2.5284		1.0826	1.0826	1.5424	2.2438	2.2438
H5	2.8718	2.2060	2.9996	1.0826		1.7761	2.2470	3.0757	2.5092
H6	2.8718	2.2060	2.9996	1.0826	1.7761		2.2470	2.5092	3.0757
C7	1.4463	2.0328	3.2061	1.5424	2.2470	2.2470		1.0820	1.0820
H8	2.0900	2.7863	3.9114	2.2438	3.0757	2.5092	1.0820		1.7814
H9	2.0900	2.7863	3.9114	2.2438	2.5092	3.0757	1.0820	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.278	O1	C2	C4	94.108
O1	C7	C4	89.945	O1	C7	H8	110.689
O1	C7	H9	110.689	C2	O1	C7	93.110
C2	C4	H5	114.092	C2	C4	H6	114.092
C2	C4	C7	82.837	O3	C2	C4	137.614
C4	C7	H8	116.410	C4	C7	H9	116.410
H5	C4	H6	110.222	H5	C4	C7	116.644
H6	C4	C7	116.644	H8	C7	H9	110.811

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

using model chemistry: HF/CEP-121G*

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	-0.313
2	C	0.379
3	O	-0.348
4	C	-0.376
5	H	0.216
6	H	0.216
7	C	-0.122
8	H	0.174
9	H	0.174

	x	y	z	Total
	2.321	-4.236	0.000	4.830
CHELPG
AIM
ESP

	x	y	z
x	4.652	0.119	0.000
y	0.119	6.253	0.000
z	0.000	0.000	4.044

<r²>	77.288
(<r²>)^1/2	8.791

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

using model chemistry: HF/CEP-121G*

States and conformations

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