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	hartrees
Energy at 0K	-266.980705
Energy at 298.15K	-266.986196
HF Energy	-266.980705
Nuclear repulsion energy	172.550480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2990	2.04
2	A'	3095	2975	33.39
3	A'	1953	1877	494.92
4	A'	1521	1462	0.63
5	A'	1447	1391	13.82
6	A'	1356	1303	26.19
7	A'	1225	1178	15.79
8	A'	1137	1093	149.21
9	A'	1036	996	1.47
10	A'	978	940	98.08
11	A'	911	876	2.30
12	A'	764	734	0.90
13	A'	503	483	3.45
14	A"	3172	3048	6.54
15	A"	3152	3029	9.67
16	A"	1204	1157	0.00
17	A"	1165	1120	0.97
18	A"	1063	1021	3.23
19	A"	799	768	2.86
20	A"	520	500	3.16
21	A"	186	179	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.027	-0.268	0.000
C2	0.000	0.622	0.000
O3	-0.060	1.803	0.000
C4	1.082	-0.451	0.000
H5	1.706	-0.455	0.891
H6	1.706	-0.455	-0.891
C7	-0.118	-1.399	0.000
H8	-0.251	-2.003	-0.895
H9	-0.251	-2.003	0.895

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3584	2.2852	2.1168	2.8804	2.8804	1.4509	2.1015	2.1015
C2	1.3584		1.1826	1.5234	2.2053	2.2053	2.0239	2.7851	2.7851
O3	2.2852	1.1826		2.5262	3.0016	3.0016	3.2021	3.9149	3.9149
C4	2.1168	1.5234	2.5262		1.0879	1.0879	1.5295	2.2341	2.2341
H5	2.8804	2.2053	3.0016	1.0879		1.7826	2.2387	3.0693	2.4957
H6	2.8804	2.2053	3.0016	1.0879	1.7826		2.2387	2.4957	3.0693
C7	1.4509	2.0239	3.2021	1.5295	2.2387	2.2387		1.0887	1.0887
H8	2.1015	2.7851	3.9149	2.2341	3.0693	2.4957	1.0887		1.7908
H9	2.1015	2.7851	3.9149	2.2341	2.4957	3.0693	1.0887	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.999	O1	C2	C4	94.362
O1	C7	C4	90.469	O1	C7	H8	110.878
O1	C7	H9	110.878	C2	O1	C7	92.118
C2	C4	H5	114.211	C2	C4	H6	114.211
C2	C4	C7	83.051	O3	C2	C4	137.639
C4	C7	H8	116.133	C4	C7	H9	116.133
H5	C4	H6	110.031	H5	C4	C7	116.575
H6	C4	C7	116.575	H8	C7	H9	110.660

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.207
2	C	0.264
3	O	-0.248
4	C	-0.264
5	H	0.121
6	H	0.121
7	C	0.033
8	H	0.090
9	H	0.090

	x	y	z	Total
	1.971	-3.642	0.000	4.141
CHELPG
AIM
ESP

	x	y	z
x	5.319	0.065	0.000
y	0.065	7.036	0.000
z	0.000	0.000	4.403

<r²>	93.394
(<r²>)^1/2	9.664

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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