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	hartrees
Energy at 0K	-267.100233
Energy at 298.15K	-267.105595
HF Energy	-267.100233
Nuclear repulsion energy	170.819633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	2994	5.18
2	A'	3030	2983	38.03
3	A'	1860	1832	470.87
4	A'	1488	1465	0.91
5	A'	1426	1404	10.25
6	A'	1302	1282	15.09
7	A'	1191	1173	11.33
8	A'	1059	1043	136.59
9	A'	989	974	0.40
10	A'	888	875	84.10
11	A'	859	846	16.11
12	A'	732	721	2.81
13	A'	477	470	2.89
14	A"	3101	3054	15.40
15	A"	3084	3037	6.27
16	A"	1178	1160	0.02
17	A"	1126	1108	0.90
18	A"	1035	1020	1.77
19	A"	785	773	1.91
20	A"	501	494	3.11
21	A"	182	179	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.042	-0.283	0.000
C2	0.000	0.632	0.000
O3	-0.075	1.823	0.000
C4	1.088	-0.443	0.000
H5	1.716	-0.438	0.893
H6	1.716	-0.438	-0.893
C7	-0.094	-1.421	0.000
H8	-0.229	-2.023	-0.901
H9	-0.229	-2.023	0.901

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3872	2.3174	2.1365	2.9031	2.9031	1.4814	2.1210	2.1210
C2	1.3872		1.1928	1.5303	2.2109	2.2109	2.0559	2.8131	2.8131
O3	2.3174	1.1928		2.5474	3.0196	3.0196	3.2442	3.9526	3.9526
C4	2.1365	1.5303	2.5474		1.0916	1.0916	1.5343	2.2451	2.2451
H5	2.9031	2.2109	3.0196	1.0916		1.7864	2.2448	3.0839	2.5084
H6	2.9031	2.2109	3.0196	1.0916	1.7864		2.2448	2.5084	3.0839
C7	1.4814	2.0559	3.2442	1.5343	2.2448	2.2448		1.0915	1.0915
H8	2.1210	2.8131	3.9526	2.2451	3.0839	2.5084	1.0915		1.8016
H9	2.1210	2.8131	3.9526	2.2451	2.5084	3.0839	1.0915	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.687	O1	C2	C4	94.029
O1	C7	C4	90.200	O1	C7	H8	110.128
O1	C7	H9	110.128	C2	O1	C7	91.502
C2	C4	H5	113.924	C2	C4	H6	113.924
C2	C4	C7	84.269	O3	C2	C4	138.284
C4	C7	H8	116.517	C4	C7	H9	116.517
H5	C4	H6	109.821	H5	C4	C7	116.481
H6	C4	C7	116.481	H8	C7	H9	111.244

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

using model chemistry: B97D3/aug-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	-0.390
2	C	0.547
3	O	-0.546
4	C	-0.192
5	H	0.127
6	H	0.127
7	C	0.028
8	H	0.149
9	H	0.149

	x	y	z	Total
	2.016	-3.639	0.000	4.160
CHELPG
AIM
ESP

	x	y	z
x	6.311	0.007	0.000
y	0.007	8.033	0.000
z	0.000	0.000	5.004

<r²>	95.125
(<r²>)^1/2	9.753

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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