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	hartrees
Energy at 0K	-265.546939
Energy at 298.15K	-265.552582
Nuclear repulsion energy	170.773170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	2991	39.79
2	A'	3288	2959	10.19
3	A'	1999	1799	593.88
4	A'	1669	1502	0.43
5	A'	1618	1456	22.21
6	A'	1470	1323	16.35
7	A'	1396	1256	11.49
8	A'	1186	1068	226.17
9	A'	1075	967	4.79
10	A'	1020	918	141.94
11	A'	972	875	19.73
12	A'	805	724	0.05
13	A'	520	468	7.82
14	A"	3404	3063	31.09
15	A"	3363	3026	3.78
16	A"	1321	1189	0.20
17	A"	1239	1115	1.15
18	A"	1184	1065	11.36
19	A"	879	791	7.65
20	A"	572	514	13.88
21	A"	192	173	0.25

Atom	x (Å)	y (Å)	z (Å)
O1	-1.038	-0.279	0.000
C2	0.000	0.637	0.000
O3	-0.055	1.830	0.000
C4	1.081	-0.446	0.000
H5	1.702	-0.445	0.881
H6	1.702	-0.445	-0.881
C7	-0.109	-1.436	0.000
H8	-0.242	-2.026	-0.889
H9	-0.242	-2.026	0.889

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3846	2.3276	2.1257	2.8831	2.8831	1.4837	2.1155	2.1155
C2	1.3846		1.1950	1.5295	2.2004	2.2004	2.0754	2.8175	2.8175
O3	2.3276	1.1950		2.5436	3.0063	3.0063	3.2667	3.9619	3.9619
C4	2.1257	1.5295	2.5436		1.0782	1.0782	1.5479	2.2445	2.2445
H5	2.8831	2.2004	3.0063	1.0782		1.7630	2.2446	3.0681	2.5059
H6	2.8831	2.2004	3.0063	1.0782	1.7630		2.2446	2.5059	3.0681
C7	1.4837	2.0754	3.2667	1.5479	2.2446	2.2446		1.0752	1.0752
H8	2.1155	2.8175	3.9619	2.2445	3.0681	2.5059	1.0752		1.7778
H9	2.1155	2.8175	3.9619	2.2445	2.5059	3.0681	1.0752	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.776	O1	C2	C4	93.547
O1	C7	C4	89.012	O1	C7	H8	110.508
O1	C7	H9	110.508	C2	O1	C7	92.630
C2	C4	H5	113.967	C2	C4	H6	113.967
C2	C4	C7	84.811	O3	C2	C4	137.677
C4	C7	H8	116.501	C4	C7	H9	116.501
H5	C4	H6	109.677	H5	C4	C7	116.313
H6	C4	C7	116.313	H8	C7	H9	111.525

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

using model chemistry: HF/LANL2DZ

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
1	O	-0.463
2	C	0.485
3	O	-0.332
4	C	-0.502
5	H	0.237
6	H	0.237
7	C	-0.071
8	H	0.204
9	H	0.204

	x	y	z	Total
	3.143	-4.620	0.000	5.588
CHELPG
AIM
ESP

	x	y	z
x	4.221	0.063	0.000
y	0.063	6.291	0.000
z	0.000	0.000	3.479

<r²>	95.943
(<r²>)^1/2	9.795

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

using model chemistry: HF/LANL2DZ

States and conformations

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