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	hartrees
Energy at 0K	-266.401879
Energy at 298.15K
HF Energy	-265.637474
Nuclear repulsion energy	171.058862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2979	3.11
2	A'	3120	2971	30.83
3	A'	1955	1862	405.95
4	A'	1575	1500	2.43
5	A'	1512	1440	11.03
6	A'	1381	1315	26.55
7	A'	1268	1208	11.39
8	A'	1153	1098	162.44
9	A'	1043	993	1.31
10	A'	979	933	94.14
11	A'	921	877	5.04
12	A'	762	726	1.00
13	A'	499	475	4.42
14	A"	3191	3039	16.63
15	A"	3177	3025	6.30
16	A"	1230	1171	0.20
17	A"	1179	1122	0.56
18	A"	1090	1038	4.83
19	A"	824	784	2.21
20	A"	522	497	5.06
21	A"	177	168	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.040	-0.279	0.000
C2	0.000	0.626	0.000
O3	-0.066	1.823	0.000
C4	1.087	-0.447	0.000
H5	1.716	-0.447	0.895
H6	1.716	-0.447	-0.895
C7	-0.105	-1.414	0.000
H8	-0.240	-2.021	-0.900
H9	-0.240	-2.021	0.900

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3788	2.3169	2.1336	2.9023	2.9023	1.4701	2.1169	2.1169
C2	1.3788		1.1983	1.5275	2.2127	2.2127	2.0430	2.8057	2.8057
O3	2.3169	1.1983		2.5455	3.0206	3.0206	3.2371	3.9509	3.9509
C4	2.1336	1.5275	2.5455		1.0940	1.0940	1.5355	2.2466	2.2466
H5	2.9023	2.2127	3.0206	1.0940		1.7909	2.2482	3.0864	2.5104
H6	2.9023	2.2127	3.0206	1.0940	1.7909		2.2482	2.5104	3.0864
C7	1.4701	2.0430	3.2371	1.5355	2.2482	2.2482		1.0935	1.0935
H8	2.1169	2.8057	3.9509	2.2466	3.0864	2.5104	1.0935		1.8001
H9	2.1169	2.8057	3.9509	2.2466	2.5104	3.0864	1.0935	1.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.913	O1	C2	C4	94.328
O1	C7	C4	90.425	O1	C7	H8	110.469
O1	C7	H9	110.469	C2	O1	C7	91.576
C2	C4	H5	114.123	C2	C4	H6	114.123
C2	C4	C7	83.671	O3	C2	C4	137.758
C4	C7	H8	116.414	C4	C7	H9	116.414
H5	C4	H6	109.863	H5	C4	C7	116.514
H6	C4	C7	116.514	H8	C7	H9	110.791

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

using model chemistry: QCISD/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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All results from a given calculation for C3H4O2 (β–Propiolactone)

using model chemistry: QCISD/6-31G*

States and conformations

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