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	hartrees
Energy at 0K	-265.574482
Energy at 298.15K	-265.579845
Nuclear repulsion energy	169.043239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3009	16.21
2	A'	3132	2997	5.58
3	A'	1930	1847	328.26
4	A'	1556	1489	0.45
5	A'	1487	1422	16.21
6	A'	1321	1264	2.69
7	A'	1256	1202	28.66
8	A'	1045	1000	137.06
9	A'	995	952	11.10
10	A'	903	864	76.48
11	A'	872	834	2.75
12	A'	732	700	2.44
13	A'	480	459	3.81
14	A"	3218	3078	12.09
15	A"	3193	3055	0.56
16	A"	1229	1176	0.04
17	A"	1129	1080	0.23
18	A"	1062	1016	4.10
19	A"	807	772	5.59
20	A"	514	492	1.04
21	A"	163	156	0.07

Atom	x (Å)	y (Å)	z (Å)
O1	-1.060	-0.297	0.000
C2	0.000	0.645	0.000
O3	-0.090	1.842	0.000
C4	1.096	-0.438	0.000
H5	1.714	-0.431	0.898
H6	1.714	-0.431	-0.898
C7	-0.073	-1.444	0.000
H8	-0.181	-2.040	-0.902
H9	-0.181	-2.040	0.902

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.4180	2.3488	2.1602	2.9186	2.9186	1.5124	2.1500	2.1500
C2	1.4180		1.2006	1.5404	2.2139	2.2139	2.0898	2.8378	2.8378
O3	2.3488	1.2006		2.5699	3.0378	3.0378	3.2858	3.9862	3.9862
C4	2.1602	1.5404	2.5699		1.0900	1.0900	1.5423	2.2384	2.2384
H5	2.9186	2.2139	3.0378	1.0900		1.7954	2.2419	3.0691	2.4858
H6	2.9186	2.2139	3.0378	1.0900	1.7954		2.2419	2.4858	3.0691
C7	1.5124	2.0898	3.2858	1.5423	2.2419	2.2419		1.0868	1.0868
H8	2.1500	2.8378	3.9862	2.2384	3.0691	2.4858	1.0868		1.8050
H9	2.1500	2.8378	3.9862	2.2384	2.4858	3.0691	1.0868	1.8050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.327	O1	C2	C4	93.712
O1	C7	C4	90.005	O1	C7	H8	110.547
O1	C7	H9	110.547	C2	O1	C7	90.922
C2	C4	H5	113.524	C2	C4	H6	113.524
C2	C4	C7	85.361	O3	C2	C4	138.961
C4	C7	H8	115.641	C4	C7	H9	115.641
H5	C4	H6	110.883	H5	C4	C7	115.724
H6	C4	C7	115.724	H8	C7	H9	112.277

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

using model chemistry: B1B95/3-21G

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	-0.459
2	C	0.652
3	O	-0.451
4	C	-0.583
5	H	0.269
6	H	0.269
7	C	-0.184
8	H	0.244
9	H	0.244

	x	y	z	Total
	2.478	-3.396	0.000	4.204
CHELPG
AIM
ESP

	x	y	z
x	4.113	0.093	0.000
y	0.093	6.228	0.000
z	0.000	0.000	3.448

<r²>	96.385
(<r²>)^1/2	9.818

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

using model chemistry: B1B95/3-21G

States and conformations

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