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	hartrees
Energy at 0K	-266.953675
Energy at 298.15K	-266.959029
Nuclear repulsion energy	170.722623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	3005	3.21
2	A'	3008	2987	33.58
3	A'	1865	1852	424.93
4	A'	1467	1457	0.52
5	A'	1400	1391	11.69
6	A'	1290	1281	16.09
7	A'	1173	1165	15.03
8	A'	1065	1058	133.37
9	A'	997	990	0.74
10	A'	897	891	82.69
11	A'	868	862	2.41
12	A'	727	722	1.67
13	A'	476	473	2.93
14	A"	3083	3062	7.13
15	A"	3061	3040	10.22
16	A"	1162	1154	0.01
17	A"	1114	1106	0.60
18	A"	1019	1012	1.87
19	A"	775	770	2.23
20	A"	498	494	1.93
21	A"	184	183	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.044	-0.285	0.000
C2	0.000	0.630	0.000
O3	-0.077	1.824	0.000
C4	1.089	-0.443	0.000
H5	1.720	-0.437	0.896
H6	1.720	-0.437	-0.896
C7	-0.093	-1.418	0.000
H8	-0.226	-2.025	-0.903
H9	-0.226	-2.025	0.903

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3878	2.3198	2.1389	2.9096	2.9096	1.4782	2.1242	2.1242
C2	1.3878		1.1965	1.5291	2.2138	2.2138	2.0494	2.8133	2.8133
O3	2.3198	1.1965		2.5496	3.0242	3.0242	3.2414	3.9563	3.9563
C4	2.1389	1.5291	2.5496		1.0960	1.0960	1.5325	2.2466	2.2466
H5	2.9096	2.2138	3.0242	1.0960		1.7923	2.2483	3.0897	2.5119
H6	2.9096	2.2138	3.0242	1.0960	1.7923		2.2483	2.5119	3.0897
C7	1.4782	2.0494	3.2414	1.5325	2.2483	2.2483		1.0964	1.0964
H8	2.1242	2.8133	3.9563	2.2466	3.0897	2.5119	1.0964		1.8060
H9	2.1242	2.8133	3.9563	2.2466	2.5119	3.0897	1.0964	1.8060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.541	O1	C2	C4	94.195
O1	C7	C4	90.519	O1	C7	H8	110.311
O1	C7	H9	110.311	C2	O1	C7	91.245
C2	C4	H5	113.963	C2	C4	H6	113.963
C2	C4	C7	84.041	O3	C2	C4	138.264
C4	C7	H8	116.446	C4	C7	H9	116.446
H5	C4	H6	109.700	H5	C4	C7	116.615
H6	C4	C7	116.615	H8	C7	H9	110.897

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

using model chemistry: PBEPBE/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	-0.183
2	C	0.223
3	O	-0.218
4	C	-0.248
5	H	0.114
6	H	0.114
7	C	0.026
8	H	0.086
9	H	0.086

	x	y	z	Total
	1.914	-3.478	0.000	3.970
CHELPG
AIM
ESP

	x	y	z
x	5.606	0.058	0.000
y	0.058	7.454	0.000
z	0.000	0.000	4.576

<r²>	95.062
(<r²>)^1/2	9.750

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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