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	hartrees
Energy at 0K	-265.647721
Energy at 298.15K	-265.653413
Nuclear repulsion energy	173.783835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	2942	12.71
2	A'	3252	2935	34.54
3	A'	2124	1917	617.54
4	A'	1666	1504	3.87
5	A'	1592	1437	15.68
6	A'	1506	1359	52.84
7	A'	1369	1236	9.70
8	A'	1263	1140	192.93
9	A'	1109	1001	86.59
10	A'	1082	977	55.31
11	A'	978	883	4.19
12	A'	830	749	0.58
13	A'	543	490	6.09
14	A"	3323	2999	29.37
15	A"	3307	2985	3.39
16	A"	1313	1185	0.04
17	A"	1273	1149	1.86
18	A"	1174	1059	10.21
19	A"	863	779	3.14
20	A"	572	516	10.32
21	A"	191	172	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.014	-0.260	0.000
C2	0.000	0.621	0.000
O3	-0.053	1.792	0.000
C4	1.077	-0.450	0.000
H5	1.696	-0.456	0.887
H6	1.696	-0.456	-0.887
C7	-0.130	-1.395	0.000
H8	-0.270	-1.994	-0.888
H9	-0.270	-1.994	0.888

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3433	2.2659	2.0991	2.8582	2.8582	1.4384	2.0852	2.0852
C2	1.3433		1.1720	1.5189	2.1962	2.1962	2.0205	2.7750	2.7750
O3	2.2659	1.1720		2.5106	2.9829	2.9829	3.1880	3.8947	3.8947
C4	2.0991	1.5189	2.5106		1.0817	1.0817	1.5328	2.2330	2.2330
H5	2.8582	2.1962	2.9829	1.0817		1.7731	2.2372	3.0633	2.4966
H6	2.8582	2.1962	2.9829	1.0817	1.7731		2.2372	2.4966	3.0633
C7	1.4384	2.0205	3.1880	1.5328	2.2372	2.2372		1.0804	1.0804
H8	2.0852	2.7750	3.8947	2.2330	3.0633	2.4966	1.0804		1.7768
H9	2.0852	2.7750	3.8947	2.2330	2.4966	3.0633	1.0804	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.413	O1	C2	C4	94.144
O1	C7	C4	89.842	O1	C7	H8	110.962
O1	C7	H9	110.962	C2	O1	C7	93.100
C2	C4	H5	114.187	C2	C4	H6	114.187
C2	C4	C7	82.915	O3	C2	C4	137.444
C4	C7	H8	116.334	C4	C7	H9	116.334
H5	C4	H6	110.094	H5	C4	C7	116.611
H6	C4	C7	116.611	H8	C7	H9	110.623

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	O	-0.600	-0.529
2	C	0.794	0.905
3	O	-0.521	-0.599
4	C	-0.424	-0.465
5	H	0.179	0.136
6	H	0.179	0.136
7	C	0.106	0.439
8	H	0.144	-0.012
9	H	0.144	-0.012

	x	y	z	Total
	2.294	-4.066	0.000	4.668
CHELPG
AIM
ESP

	x	y	z
x	4.304	0.125	0.000
y	0.125	5.927	0.000
z	0.000	0.000	3.784

<r²>	92.581
(<r²>)^1/2	9.622

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

using model chemistry: HF/6-31G**

States and conformations

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