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	hartrees
Energy at 0K	-267.139922
Energy at 298.15K	-267.145399
HF Energy	-267.139922
Nuclear repulsion energy	172.399593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2975	9.92
2	A'	3104	2969	27.54
3	A'	1974	1888	511.20
4	A'	1525	1459	0.49
5	A'	1454	1391	16.77
6	A'	1367	1308	29.44
7	A'	1239	1185	19.09
8	A'	1147	1097	165.11
9	A'	1036	991	6.47
10	A'	991	948	94.76
11	A'	911	871	1.97
12	A'	770	737	0.51
13	A'	505	483	4.00
14	A"	3178	3040	18.68
15	A"	3163	3026	3.35
16	A"	1209	1156	0.00
17	A"	1170	1119	1.10
18	A"	1068	1021	4.31
19	A"	804	769	3.37
20	A"	521	498	3.34
21	A"	172	164	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.030	-0.276	0.000
C2	0.000	0.623	0.000
O3	-0.071	1.805	0.000
C4	1.084	-0.443	0.000
H5	1.708	-0.437	0.893
H6	1.708	-0.437	-0.893
C7	-0.105	-1.404	0.000
H8	-0.239	-2.005	-0.898
H9	-0.239	-2.005	0.898

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3670	2.2908	2.1205	2.8842	2.8842	1.4592	2.1030	2.1030
C2	1.3670		1.1840	1.5199	2.1991	2.1991	2.0296	2.7874	2.7874
O3	2.2908	1.1840		2.5268	2.9976	2.9976	3.2088	3.9177	3.9177
C4	2.1205	1.5199	2.5268		1.0894	1.0894	1.5286	2.2356	2.2356
H5	2.8842	2.1991	2.9976	1.0894		1.7861	2.2401	3.0755	2.5000
H6	2.8842	2.1991	2.9976	1.0894	1.7861		2.2401	2.5000	3.0755
C7	1.4592	2.0296	3.2088	1.5286	2.2401	2.2401		1.0891	1.0891
H8	2.1030	2.7874	3.9177	2.2356	3.0755	2.5000	1.0891		1.7965
H9	2.1030	2.7874	3.9177	2.2356	2.5000	3.0755	1.0891	1.7965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.647	O1	C2	C4	94.385
O1	C7	C4	90.394	O1	C7	H8	110.384
O1	C7	H9	110.384	C2	O1	C7	91.739
C2	C4	H5	113.854	C2	C4	H6	113.854
C2	C4	C7	83.483	O3	C2	C4	137.968
C4	C7	H8	116.298	C4	C7	H9	116.298
H5	C4	H6	110.123	H5	C4	C7	116.666
H6	C4	C7	116.666	H8	C7	H9	111.132

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

using model chemistry: wB97X-D/6-311G**

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	-0.285
2	C	0.368
3	O	-0.301
4	C	-0.405
5	H	0.172
6	H	0.172
7	C	0.008
8	H	0.136
9	H	0.136

	x	y	z	Total
	2.073	-3.674	0.000	4.218
CHELPG
AIM
ESP

	x	y	z
x	4.830	0.107	0.000
y	0.107	6.580	0.000
z	0.000	0.000	4.051

<r²>	93.467
(<r²>)^1/2	9.668

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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