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	hartrees
Energy at 0K	-264.682830
Energy at 298.15K	-264.688147
HF Energy	-264.139324
Nuclear repulsion energy	166.940094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3012	17.35
2	A'	3094	2999	7.82
3	A'	1869	1812	264.33
4	A'	1580	1532	2.78
5	A'	1522	1475	10.12
6	A'	1321	1280	3.14
7	A'	1267	1228	19.76
8	A'	1014	983	139.76
9	A'	952	923	6.02
10	A'	876	849	70.71
11	A'	842	816	3.52
12	A'	715	693	4.81
13	A'	471	457	3.67
14	A"	3173	3075	18.35
15	A"	3151	3054	0.20
16	A"	1234	1196	0.17
17	A"	1133	1098	0.11
18	A"	1070	1037	4.86
19	A"	817	792	3.33
20	A"	508	492	3.11
21	A"	159	154	0.15

Atom	x (Å)	y (Å)	z (Å)
O1	-1.078	-0.302	0.000
C2	0.000	0.655	0.000
O3	-0.088	1.863	0.000
C4	1.113	-0.442	0.000
H5	1.734	-0.440	0.902
H6	1.734	-0.440	-0.902
C7	-0.076	-1.462	0.000
H8	-0.181	-2.061	-0.907
H9	-0.181	-2.061	0.907

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.4417	2.3805	2.1960	2.9562	2.9562	1.5333	2.1731	2.1731
C2	1.4417		1.2111	1.5634	2.2403	2.2403	2.1186	2.8695	2.8695
O3	2.3805	1.2111		2.5998	3.0721	3.0721	3.3252	4.0288	4.0288
C4	2.1960	1.5634	2.5998		1.0949	1.0949	1.5663	2.2624	2.2624
H5	2.9562	2.2403	3.0721	1.0949		1.8046	2.2653	3.0930	2.5089
H6	2.9562	2.2403	3.0721	1.0949	1.8046		2.2653	2.5089	3.0930
C7	1.5333	2.1186	3.3252	1.5663	2.2653	2.2653		1.0919	1.0919
H8	2.1731	2.8695	4.0288	2.2624	3.0930	2.5089	1.0919		1.8132
H9	2.1731	2.8695	4.0288	2.2624	2.5089	3.0930	1.0919	1.8132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.415	O1	C2	C4	93.811
O1	C7	C4	90.214	O1	C7	H8	110.616
O1	C7	H9	110.616	C2	O1	C7	90.764
C2	C4	H5	113.695	C2	C4	H6	113.695
C2	C4	C7	85.210	O3	C2	C4	138.774
C4	C7	H8	115.507	C4	C7	H9	115.507
H5	C4	H6	110.991	H5	C4	C7	115.557
H6	C4	C7	115.557	H8	C7	H9	112.265

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

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

using model chemistry: QCISD/3-21G

States and conformations

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