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	hartrees
Energy at 0K	-266.540909
Energy at 298.15K	-266.546355
HF Energy	-265.728012
Nuclear repulsion energy	171.576331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2988	7.96
2	A'	3148	2984	24.40
3	A'	1902	1803	438.40
4	A'	1556	1475	2.38
5	A'	1485	1408	12.26
6	A'	1375	1304	17.19
7	A'	1240	1175	19.29
8	A'	1111	1053	173.99
9	A'	1037	983	0.80
10	A'	959	909	110.10
11	A'	906	859	3.38
12	A'	753	714	2.78
13	A'	502	476	3.60
14	A"	3232	3063	12.83
15	A"	3217	3049	2.29
16	A"	1214	1151	0.44
17	A"	1181	1120	0.52
18	A"	1067	1011	1.99
19	A"	812	769	1.44
20	A"	516	489	4.08
21	A"	163	154	0.05

Atom	x (Å)	y (Å)	z (Å)
O1	-1.039	-0.269	0.000
C2	0.000	0.621	0.000
O3	-0.054	1.811	0.000
C4	1.089	-0.455	0.000
H5	1.709	-0.460	0.893
H6	1.709	-0.460	-0.893
C7	-0.118	-1.401	0.000
H8	-0.248	-2.002	-0.896
H9	-0.248	-2.002	0.896

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3684	2.3009	2.1359	2.8963	2.8963	1.4597	2.1057	2.1057
C2	1.3684		1.1905	1.5307	2.2110	2.2110	2.0259	2.7836	2.7836
O3	2.3009	1.1905		2.5374	3.0107	3.0107	3.2123	3.9216	3.9216
C4	2.1359	1.5307	2.5374		1.0873	1.0873	1.5334	2.2327	2.2327
H5	2.8963	2.2110	3.0107	1.0873		1.7853	2.2408	3.0676	2.4920
H6	2.8963	2.2110	3.0107	1.0873	1.7853		2.2408	2.4920	3.0676
C7	1.4597	2.0259	3.2123	1.5334	2.2408	2.2408		1.0870	1.0870
H8	2.1057	2.7836	3.9216	2.2327	3.0676	2.4920	1.0870		1.7924
H9	2.1057	2.7836	3.9216	2.2327	2.4920	3.0676	1.0870	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.967	O1	C2	C4	94.748
O1	C7	C4	91.027	O1	C7	H8	110.697
O1	C7	H9	110.697	C2	O1	C7	91.448
C2	C4	H5	114.176	C2	C4	H6	114.176
C2	C4	C7	82.778	O3	C2	C4	137.285
C4	C7	H8	115.823	C4	C7	H9	115.823
H5	C4	H6	110.364	H5	C4	C7	116.499
H6	C4	C7	116.499	H8	C7	H9	111.067

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

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

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