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	hartrees
Energy at 0K	-265.402390
Energy at 298.15K	-265.407782
HF Energy	-265.402390
Nuclear repulsion energy	168.995740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3032	16.30
2	A'	3134	3019	5.29
3	A'	1940	1869	330.93
4	A'	1559	1502	0.35
5	A'	1490	1435	17.36
6	A'	1324	1275	2.92
7	A'	1263	1217	29.90
8	A'	1051	1013	140.11
9	A'	1000	963	10.43
10	A'	907	873	77.45
11	A'	880	847	1.49
12	A'	739	712	2.45
13	A'	483	465	3.80
14	A"	3220	3102	11.20
15	A"	3195	3078	0.64
16	A"	1235	1190	0.03
17	A"	1133	1092	0.30
18	A"	1069	1030	4.36
19	A"	811	781	5.94
20	A"	519	500	1.06
21	A"	169	163	0.06

Atom	x (Å)	y (Å)	z (Å)
O1	-1.045	-0.275	0.000
C2	0.000	0.645	0.000
O3	-0.058	1.844	0.000
C4	1.088	-0.459	0.000
H5	1.711	-0.469	0.896
H6	1.711	-0.469	-0.896
C7	-0.113	-1.440	0.000
H8	-0.225	-2.047	-0.898
H9	-0.225	-2.047	0.898

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3921	2.3371	2.1408	2.9044	2.9044	1.4917	2.1494	2.1494
C2	1.3921		1.2000	1.5501	2.2297	2.2297	2.0881	2.8469	2.8469
O3	2.3371	1.2000		2.5721	3.0464	3.0464	3.2841	3.9966	3.9966
C4	2.1408	1.5501	2.5721		1.0915	1.0915	1.5510	2.2478	2.2478
H5	2.9044	2.2297	3.0464	1.0915		1.7922	2.2527	3.0755	2.4977
H6	2.9044	2.2297	3.0464	1.0915	1.7922		2.2527	2.4977	3.0755
C7	1.4917	2.0881	3.2841	1.5510	2.2527	2.2527		1.0900	1.0900
H8	2.1494	2.8469	3.9966	2.2478	3.0755	2.4977	1.0900		1.7970
H9	2.1494	2.8469	3.9966	2.2478	2.4977	3.0755	1.0900	1.7970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.592	O1	C2	C4	93.219
O1	C7	C4	89.409	O1	C7	H8	111.784
O1	C7	H9	111.784	C2	O1	C7	92.721
C2	C4	H5	114.024	C2	C4	H6	114.024
C2	C4	C7	84.651	O3	C2	C4	138.189
C4	C7	H8	115.559	C4	C7	H9	115.559
H5	C4	H6	110.373	H5	C4	C7	115.878
H6	C4	C7	115.878	H8	C7	H9	111.027

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

using model chemistry: HSEh1PBE/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
1	O	-0.464
2	C	0.669
3	O	-0.458
4	C	-0.605
5	H	0.275
6	H	0.275
7	C	-0.190
8	H	0.249
9	H	0.249

	x	y	z	Total
	2.478	-3.429	0.000	4.230
CHELPG
AIM
ESP

	x	y	z
x	4.096	0.095	0.000
y	0.095	6.207	0.000
z	0.000	0.000	3.442

<r²>	96.488
(<r²>)^1/2	9.823

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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