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	hartrees
Energy at 0K	-267.094728
Energy at 298.15K	-267.100202
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3000	2.08
2	A'	3114	2983	33.55
3	A'	1941	1859	523.57
4	A'	1510	1446	0.43
5	A'	1439	1378	14.49
6	A'	1344	1287	30.63
7	A'	1215	1163	15.88
8	A'	1132	1084	138.81
9	A'	1042	998	0.52
10	A'	980	939	100.46
11	A'	916	877	4.14
12	A'	759	727	0.79
13	A'	499	478	4.08
14	A"	3201	3067	5.64
15	A"	3181	3047	9.46
16	A"	1195	1144	0.00
17	A"	1154	1106	1.14
18	A"	1051	1007	2.73
19	A"	794	760	2.56
20	A"	516	494	3.90
21	A"	183	175	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.029	-0.279	0.000
C2	0.000	0.622	0.000
O3	-0.074	1.809	0.000
C4	1.082	-0.441	0.000
H5	1.707	-0.434	0.895
H6	1.707	-0.434	-0.895
C7	-0.101	-1.405	0.000
H8	-0.237	-2.009	-0.901
H9	-0.237	-2.009	0.901

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3679	2.2963	2.1169	2.8831	2.8831	1.4589	2.1049	2.1049
C2	1.3679		1.1891	1.5169	2.1980	2.1980	2.0299	2.7910	2.7910
O3	2.2963	1.1891		2.5295	3.0005	3.0005	3.2144	3.9261	3.9261
C4	2.1169	1.5169	2.5295		1.0923	1.0923	1.5261	2.2378	2.2378
H5	2.8831	2.1980	3.0005	1.0923		1.7909	2.2397	3.0799	2.5021
H6	2.8831	2.1980	3.0005	1.0923	1.7909		2.2397	2.5021	3.0799
C7	1.4589	2.0299	3.2144	1.5261	2.2397	2.2397		1.0926	1.0926
H8	2.1049	2.7910	3.9261	2.2378	3.0799	2.5021	1.0926		1.8011
H9	2.1049	2.7910	3.9261	2.2378	2.5021	3.0799	1.0926	1.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.665	O1	C2	C4	94.273
O1	C7	C4	90.306	O1	C7	H8	110.339
O1	C7	H9	110.339	C2	O1	C7	91.736
C2	C4	H5	113.800	C2	C4	H6	113.800
C2	C4	C7	83.685	O3	C2	C4	138.063
C4	C7	H8	116.437	C4	C7	H9	116.437
H5	C4	H6	110.136	H5	C4	C7	116.626
H6	C4	C7	116.626	H8	C7	H9	111.016

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.603
2	C	0.592
3	O	-0.490
4	C	0.598
5	H	-0.291
6	H	-0.291
7	C	1.264
8	H	-0.390
9	H	-0.390

	x	y	z	Total
	2.074	-3.788	0.000	4.319
CHELPG
AIM
ESP

	x	y	z
x	5.912	0.023	0.000
y	0.023	7.614	0.000
z	0.000	0.000	4.782

<r²>	93.843
(<r²>)^1/2	9.687

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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