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	hartrees
Energy at 0K	-265.673630
Energy at 298.15K	-265.678981
Nuclear repulsion energy	168.250576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3017	18.46
2	A'	3113	3004	6.58
3	A'	1909	1842	315.30
4	A'	1562	1508	1.05
5	A'	1499	1446	13.32
6	A'	1315	1269	3.58
7	A'	1258	1213	23.09
8	A'	1024	988	132.24
9	A'	978	943	10.30
10	A'	877	846	75.52
11	A'	858	828	3.31
12	A'	725	700	3.16
13	A'	473	456	3.50
14	A"	3194	3082	16.12
15	A"	3168	3057	0.11
16	A"	1232	1188	0.05
17	A"	1123	1083	0.25
18	A"	1065	1027	3.70
19	A"	810	781	4.59
20	A"	517	499	1.34
21	A"	170	164	0.06

Atom	x (Å)	y (Å)	z (Å)
O1	-1.066	-0.298	0.000
C2	0.000	0.650	0.000
O3	-0.090	1.851	0.000
C4	1.100	-0.440	0.000
H5	1.720	-0.434	0.898
H6	1.720	-0.434	-0.898
C7	-0.073	-1.452	0.000
H8	-0.181	-2.050	-0.903
H9	-0.181	-2.050	0.903

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.4269	2.3600	2.1710	2.9307	2.9307	1.5228	2.1602	2.1602
C2	1.4269		1.2034	1.5493	2.2233	2.2233	2.1042	2.8529	2.8529
O3	2.3600	1.2034		2.5814	3.0502	3.0502	3.3031	4.0044	4.0044
C4	2.1710	1.5493	2.5814		1.0914	1.0914	1.5497	2.2469	2.2469
H5	2.9307	2.2233	3.0502	1.0914		1.7964	2.2494	3.0775	2.4951
H6	2.9307	2.2233	3.0502	1.0914	1.7964		2.2494	2.4951	3.0775
C7	1.5228	2.1042	3.3031	1.5497	2.2494	2.2494		1.0882	1.0882
H8	2.1602	2.8529	4.0044	2.2469	3.0775	2.4951	1.0882		1.8066
H9	2.1602	2.8529	4.0044	2.2469	2.4951	3.0775	1.0882	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.389	O1	C2	C4	93.592
O1	C7	C4	89.915	O1	C7	H8	110.555
O1	C7	H9	110.555	C2	O1	C7	90.962
C2	C4	H5	113.558	C2	C4	H6	113.558
C2	C4	C7	85.531	O3	C2	C4	139.019
C4	C7	H8	115.706	C4	C7	H9	115.706
H5	C4	H6	110.765	H5	C4	C7	115.699
H6	C4	C7	115.699	H8	C7	H9	112.213

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

using model chemistry: B3LYP/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	ESP
1	O	-0.452	-0.443
2	C	0.647	0.762
3	O	-0.447	-0.466
4	C	-0.539	-0.511
5	H	0.246	0.172
6	H	0.246	0.172
7	C	-0.149	0.175
8	H	0.223	0.069
9	H	0.223	0.069

	x	y	z	Total
	2.428	-3.338	0.000	4.128
CHELPG
AIM
ESP	2.432	-3.359	0.000	4.147

	x	y	z
x	4.133	0.089	0.000
y	0.089	6.277	0.000
z	0.000	0.000	3.458

<r²>	97.211
(<r²>)^1/2	9.860

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

using model chemistry: B3LYP/3-21G

States and conformations

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