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	hartrees
Energy at 0K	-265.708672
Energy at 298.15K	-265.714376
Nuclear repulsion energy	174.082772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	2945	25.15
2	A'	3232	2936	22.82
3	A'	2108	1915	658.96
4	A'	1657	1505	2.43
5	A'	1581	1436	18.72
6	A'	1498	1361	49.07
7	A'	1356	1232	12.73
8	A'	1250	1136	191.43
9	A'	1108	1006	98.67
10	A'	1078	979	49.83
11	A'	974	885	3.78
12	A'	832	756	0.19
13	A'	548	498	5.83
14	A"	3304	3001	35.71
15	A"	3285	2985	0.38
16	A"	1307	1188	0.02
17	A"	1272	1156	2.77
18	A"	1168	1061	8.69
19	A"	858	779	3.46
20	A"	574	521	9.13
21	A"	188	171	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.012	-0.259	0.000
C2	0.000	0.622	0.000
O3	-0.053	1.786	0.000
C4	1.077	-0.450	0.000
H5	1.696	-0.454	0.887
H6	1.696	-0.454	-0.887
C7	-0.131	-1.393	0.000
H8	-0.272	-1.990	-0.889
H9	-0.272	-1.990	0.889

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3411	2.2582	2.0976	2.8558	2.8558	1.4363	2.0823	2.0823
C2	1.3411		1.1656	1.5191	2.1950	2.1950	2.0193	2.7724	2.7724
O3	2.2582	1.1656		2.5051	2.9768	2.9768	3.1804	3.8857	3.8857
C4	2.0976	1.5191	2.5051		1.0814	1.0814	1.5333	2.2326	2.2326
H5	2.8558	2.1950	2.9768	1.0814		1.7740	2.2379	3.0640	2.4967
H6	2.8558	2.1950	2.9768	1.0814	1.7740		2.2379	2.4967	3.0640
C7	1.4363	2.0193	3.1804	1.5333	2.2379	2.2379		1.0800	1.0800
H8	2.0823	2.7724	3.8857	2.2326	3.0640	2.4967	1.0800		1.7782
H9	2.0823	2.7724	3.8857	2.2326	2.4967	3.0640	1.0800	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.405	O1	C2	C4	94.136
O1	C7	C4	89.817	O1	C7	H8	110.897
O1	C7	H9	110.897	C2	O1	C7	93.213
C2	C4	H5	114.091	C2	C4	H6	114.091
C2	C4	C7	82.834	O3	C2	C4	137.459
C4	C7	H8	116.284	C4	C7	H9	116.284
H5	C4	H6	110.211	H5	C4	C7	116.653
H6	C4	C7	116.653	H8	C7	H9	110.817

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

using model chemistry: HF/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	-0.394
2	C	0.534
3	O	-0.405
4	C	-0.387
5	H	0.152
6	H	0.152
7	C	0.131
8	H	0.108
9	H	0.108

	x	y	z	Total
	2.238	-4.016	0.000	4.598
CHELPG
AIM
ESP

	x	y	z
x	4.484	0.104	0.000
y	0.104	6.065	0.000
z	0.000	0.000	3.850

<r²>	92.371
(<r²>)^1/2	9.611

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

using model chemistry: HF/6-311G**

States and conformations

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