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	hartrees
Energy at 0K	-267.079080
Energy at 298.15K	-267.084376
HF Energy	-267.079080
Nuclear repulsion energy	169.324520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3022	2998	4.67
2	A'	3016	2991	37.72
3	A'	1862	1847	369.57
4	A'	1507	1495	2.92
5	A'	1449	1437	7.09
6	A'	1304	1294	17.04
7	A'	1195	1185	10.13
8	A'	1051	1042	137.55
9	A'	981	973	0.57
10	A'	876	869	70.28
11	A'	851	844	13.11
12	A'	719	713	1.66
13	A'	466	462	2.95
14	A"	3079	3054	25.54
15	A"	3064	3039	4.49
16	A"	1177	1167	0.09
17	A"	1118	1109	0.25
18	A"	1035	1026	2.67
19	A"	788	782	1.92
20	A"	498	494	2.31
21	A"	180	179	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.044	-0.273	0.000
C2	0.000	0.634	0.000
O3	-0.060	1.835	0.000
C4	1.099	-0.460	0.000
H5	1.732	-0.469	0.899
H6	1.732	-0.469	-0.899
C7	-0.120	-1.422	0.000
H8	-0.256	-2.036	-0.903
H9	-0.256	-2.036	0.903

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3822	2.3261	2.1504	2.9242	2.9242	1.4745	2.1313	2.1313
C2	1.3822		1.2027	1.5503	2.2416	2.2416	2.0592	2.8294	2.8294
O3	2.3261	1.2027		2.5706	3.0542	3.0542	3.2576	3.9793	3.9793
C4	2.1504	1.5503	2.5706		1.0995	1.0995	1.5527	2.2657	2.2657
H5	2.9242	2.2416	3.0542	1.0995		1.7972	2.2683	3.1066	2.5311
H6	2.9242	2.2416	3.0542	1.0995	1.7972		2.2683	2.5311	3.1066
C7	1.4745	2.0592	3.2576	1.5527	2.2683	2.2683		1.0999	1.0999
H8	2.1313	2.8294	3.9793	2.2657	3.1066	2.5311	1.0999		1.8052
H9	2.1313	2.8294	3.9793	2.2657	2.5311	3.1066	1.0999	1.8052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.141	O1	C2	C4	94.155
O1	C7	C4	90.495	O1	C7	H8	110.927
O1	C7	H9	110.927	C2	O1	C7	92.192
C2	C4	H5	114.486	C2	C4	H6	114.486
C2	C4	C7	83.158	O3	C2	C4	137.704
C4	C7	H8	116.295	C4	C7	H9	116.295
H5	C4	H6	109.634	H5	C4	C7	116.539
H6	C4	C7	116.539	H8	C7	H9	110.294

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

using model chemistry: BLYP/6-31G*

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	-0.404
2	C	0.572
3	O	-0.400
4	C	-0.389
5	H	0.173
6	H	0.173
7	C	-0.028
8	H	0.152
9	H	0.152

	x	y	z	Total
	1.963	-3.396	0.000	3.922
CHELPG
AIM
ESP

	x	y	z
x	4.761	0.108	0.000
y	0.108	6.770	0.000
z	0.000	0.000	3.987

<r²>	96.118
(<r²>)^1/2	9.804

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

using model chemistry: BLYP/6-31G*

States and conformations

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