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	hartrees
Energy at 0K	-267.256994
Energy at 298.15K	-267.262459
HF Energy	-267.256994
Nuclear repulsion energy	171.746004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2986	3.20
2	A'	3079	2976	34.39
3	A'	1919	1855	479.89
4	A'	1525	1474	0.95
5	A'	1460	1411	11.19
6	A'	1345	1300	19.91
7	A'	1227	1186	12.60
8	A'	1108	1071	153.86
9	A'	1012	978	0.65
10	A'	936	905	100.62
11	A'	889	859	2.78
12	A'	754	728	1.33
13	A'	493	477	3.04
14	A"	3146	3041	13.24
15	A"	3130	3025	5.90
16	A"	1205	1165	0.00
17	A"	1158	1119	1.00
18	A"	1064	1029	2.97
19	A"	803	776	2.37
20	A"	522	505	3.69
21	A"	189	182	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.030	-0.268	0.000
C2	0.000	0.627	0.000
O3	-0.059	1.811	0.000
C4	1.085	-0.453	0.000
H5	1.710	-0.458	0.890
H6	1.710	-0.458	-0.890
C7	-0.119	-1.409	0.000
H8	-0.253	-2.013	-0.894
H9	-0.253	-2.013	0.894

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3647	2.2948	2.1234	2.8869	2.8869	1.4598	2.1095	2.1095
C2	1.3647		1.1853	1.5313	2.2122	2.2122	2.0395	2.7995	2.7995
O3	2.2948	1.1853		2.5367	3.0116	3.0116	3.2204	3.9326	3.9326
C4	2.1234	1.5313	2.5367		1.0871	1.0871	1.5376	2.2419	2.2419
H5	2.8869	2.2122	3.0116	1.0871		1.7797	2.2449	3.0746	2.5042
H6	2.8869	2.2122	3.0116	1.0871	1.7797		2.2449	2.5042	3.0746
C7	1.4598	2.0395	3.2204	1.5376	2.2449	2.2449		1.0877	1.0877
H8	2.1095	2.7995	3.9326	2.2419	3.0746	2.5042	1.0877		1.7881
H9	2.1095	2.7995	3.9326	2.2419	2.5042	3.0746	1.0877	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.158	O1	C2	C4	94.138
O1	C7	C4	90.174	O1	C7	H8	110.961
O1	C7	H9	110.961	C2	O1	C7	92.390
C2	C4	H5	114.246	C2	C4	H6	114.246
C2	C4	C7	83.298	O3	C2	C4	137.705
C4	C7	H8	116.237	C4	C7	H9	116.237
H5	C4	H6	109.886	H5	C4	C7	116.538
H6	C4	C7	116.538	H8	C7	H9	110.563

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.231
2	C	0.282
3	O	-0.248
4	C	-0.267
5	H	0.122
6	H	0.122
7	C	0.033
8	H	0.093
9	H	0.093

	x	y	z	Total
	2.014	-3.648	0.000	4.167
CHELPG
AIM
ESP

	x	y	z
x	5.377	0.064	-0.000
y	0.064	7.129	0.000
z	-0.000	0.000	4.434

<r²>	94.262
(<r²>)^1/2	9.709

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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