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	hartrees
Energy at 0K	-266.992956
Energy at 298.15K	-266.998299
HF Energy	-266.992956
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	2989	5.12
2	A'	3040	2980	42.78
3	A'	1896	1859	393.37
4	A'	1518	1489	2.94
5	A'	1456	1427	8.25
6	A'	1322	1296	19.60
7	A'	1205	1182	12.09
8	A'	1075	1054	142.12
9	A'	997	978	1.02
10	A'	904	886	85.31
11	A'	871	854	3.79
12	A'	736	722	1.37
13	A'	475	466	3.16
14	A"	3111	3050	24.81
15	A"	3095	3035	7.63
16	A"	1187	1164	0.08
17	A"	1135	1113	0.29
18	A"	1045	1025	3.21
19	A"	796	780	2.19
20	A"	502	492	2.42
21	A"	180	177	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.045	-0.284	0.000
C2	0.000	0.632	0.000
O3	-0.073	1.830	0.000
C4	1.093	-0.448	0.000
H5	1.725	-0.448	0.897
H6	1.725	-0.448	-0.897
C7	-0.099	-1.421	0.000
H8	-0.235	-2.028	-0.903
H9	-0.235	-2.028	0.903

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3892	2.3265	2.1444	2.9160	2.9160	1.4789	2.1248	2.1248
C2	1.3892		1.2006	1.5364	2.2239	2.2239	2.0549	2.8187	2.8187
O3	2.3265	1.2006		2.5590	3.0375	3.0375	3.2510	3.9657	3.9657
C4	2.1444	1.5364	2.5590		1.0971	1.0971	1.5390	2.2530	2.2530
H5	2.9160	2.2239	3.0375	1.0971		1.7941	2.2535	3.0946	2.5172
H6	2.9160	2.2239	3.0375	1.0971	1.7941		2.2535	2.5172	3.0946
C7	1.4789	2.0549	3.2510	1.5390	2.2535	2.2535		1.0967	1.0967
H8	2.1248	2.8187	3.9657	2.2530	3.0946	2.5172	1.0967		1.8062
H9	2.1248	2.8187	3.9657	2.2530	2.5172	3.0946	1.0967	1.8062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.902	O1	C2	C4	94.021
O1	C7	C4	90.372	O1	C7	H8	110.409
O1	C7	H9	110.409	C2	O1	C7	91.655
C2	C4	H5	114.128	C2	C4	H6	114.128
C2	C4	C7	83.952	O3	C2	C4	138.077
C4	C7	H8	116.483	C4	C7	H9	116.483
H5	C4	H6	109.708	H5	C4	C7	116.497
H6	C4	C7	116.497	H8	C7	H9	110.794

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

using model chemistry: B97D3/6-31G*

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	-0.425
2	C	0.601
3	O	-0.415
4	C	-0.446
5	H	0.196
6	H	0.196
7	C	-0.052
8	H	0.172
9	H	0.172

	x	y	z	Total
	1.985	-3.471	0.000	3.999
CHELPG
AIM
ESP

	x	y	z
x	4.734	0.113	0.000
y	0.113	6.690	0.000
z	0.000	0.000	3.968

<r²>	95.122
(<r²>)^1/2	9.753

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

using model chemistry: B97D3/6-31G*

States and conformations

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