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	hartrees
Energy at 0K	-266.417948
Energy at 298.15K	-266.423472
HF Energy	-265.645769
Nuclear repulsion energy	171.830410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	2977	1.82
2	A'	3186	2965	32.13
3	A'	2013	1873	455.78
4	A'	1594	1483	3.16
5	A'	1524	1418	10.52
6	A'	1410	1312	39.11
7	A'	1280	1191	10.91
8	A'	1176	1095	170.38
9	A'	1056	983	9.36
10	A'	1016	945	87.29
11	A'	932	867	5.53
12	A'	778	723	1.04
13	A'	511	475	4.96
14	A"	3268	3041	10.58
15	A"	3250	3024	12.37
16	A"	1242	1155	0.16
17	A"	1197	1114	0.91
18	A"	1096	1020	4.98
19	A"	825	768	1.83
20	A"	527	491	5.64
21	A"	176	164	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.034	-0.269	0.000
C2	0.000	0.624	0.000
O3	-0.054	1.813	0.000
C4	1.087	-0.454	0.000
H5	1.709	-0.463	0.890
H6	1.709	-0.463	-0.890
C7	-0.122	-1.405	0.000
H8	-0.253	-2.011	-0.893
H9	-0.253	-2.011	0.893

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3656	2.3009	2.1285	2.8902	2.8902	1.4567	2.1077	2.1077
C2	1.3656		1.1906	1.5309	2.2123	2.2123	2.0327	2.7934	2.7934
O3	2.3009	1.1906		2.5383	3.0133	3.0133	3.2191	3.9320	3.9320
C4	2.1285	1.5309	2.5383		1.0861	1.0861	1.5381	2.2391	2.2391
H5	2.8902	2.2123	3.0133	1.0861		1.7798	2.2439	3.0699	2.4993
H6	2.8902	2.2123	3.0133	1.0861	1.7798		2.2439	2.4993	3.0699
C7	1.4567	2.0327	3.2191	1.5381	2.2439	2.2439		1.0866	1.0866
H8	2.1077	2.7934	3.9320	2.2391	3.0699	2.4993	1.0866		1.7853
H9	2.1077	2.7934	3.9320	2.2391	2.4993	3.0699	1.0866	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.220	O1	C2	C4	94.414
O1	C7	C4	90.545	O1	C7	H8	111.095
O1	C7	H9	111.095	C2	O1	C7	92.087
C2	C4	H5	114.346	C2	C4	H6	114.346
C2	C4	C7	82.953	O3	C2	C4	137.366
C4	C7	H8	116.031	C4	C7	H9	116.031
H5	C4	H6	110.046	H5	C4	C7	116.481
H6	C4	C7	116.481	H8	C7	H9	110.467

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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