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	hartrees
Energy at 0K	-51.244229
Energy at 298.15K	-51.249647
Nuclear repulsion energy	91.699612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3004	3.42
2	A'	3118	2985	45.84
3	A'	1958	1874	520.42
4	A'	1517	1452	1.04
5	A'	1452	1390	19.44
6	A'	1361	1303	30.31
7	A'	1222	1170	21.81
8	A'	1143	1094	161.03
9	A'	1037	993	4.49
10	A'	1001	958	85.48
11	A'	913	874	3.72
12	A'	752	720	0.26
13	A'	493	472	4.29
14	A"	3211	3074	13.06
15	A"	3181	3045	21.39
16	A"	1187	1136	0.02
17	A"	1158	1108	0.38
18	A"	1041	996	4.23
19	A"	787	753	6.10
20	A"	505	484	2.12
21	A"	182	174	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.036	-0.281	0.000
C2	0.000	0.626	0.000
O3	-0.074	1.828	0.000
C4	1.098	-0.452	0.000
H5	1.724	-0.448	0.901
H6	1.724	-0.448	-0.901
C7	-0.110	-1.414	0.000
H8	-0.247	-2.023	-0.905
H9	-0.247	-2.023	0.905

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3766	2.3179	2.1400	2.9077	2.9077	1.4629	2.1158	2.1158
C2	1.3766		1.2045	1.5384	2.2223	2.2223	2.0431	2.8103	2.8103
O3	2.3179	1.2045		2.5637	3.0379	3.0379	3.2425	3.9600	3.9600
C4	2.1400	1.5384	2.5637		1.0975	1.0975	1.5442	2.2571	2.2571
H5	2.9077	2.2223	3.0379	1.0975		1.8025	2.2602	3.1024	2.5223
H6	2.9077	2.2223	3.0379	1.0975	1.8025		2.2602	2.5223	3.1024
C7	1.4629	2.0431	3.2425	1.5442	2.2602	2.2602		1.0995	1.0995
H8	2.1158	2.8103	3.9600	2.2571	3.1024	2.5223	1.0995		1.8104
H9	2.1158	2.8103	3.9600	2.2571	2.5223	3.1024	1.0995	1.8104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.678	O1	C2	C4	94.303
O1	C7	C4	90.697	O1	C7	H8	110.522
O1	C7	H9	110.522	C2	O1	C7	91.977
C2	C4	H5	113.885	C2	C4	H6	113.885
C2	C4	C7	83.022	O3	C2	C4	138.018
C4	C7	H8	116.239	C4	C7	H9	116.239
H5	C4	H6	110.412	H5	C4	C7	116.634
H6	C4	C7	116.634	H8	C7	H9	110.833

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

using model chemistry: B1B95/CEP-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	-0.064
2	C	-0.288
3	O	-0.041
4	C	-0.016
5	H	0.185
6	H	0.185
7	C	-0.323
8	H	0.181
9	H	0.181

	x	y	z	Total
	2.184	-3.840	0.000	4.417
CHELPG
AIM
ESP

	x	y	z
x	4.813	0.118	0.000
y	0.118	6.646	0.000
z	0.000	0.000	3.750

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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