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	hartrees
Energy at 0K	-267.075822
Energy at 298.15K	-267.081284
Nuclear repulsion energy	172.000055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	2987	2.58
2	A'	3085	2966	34.17
3	A'	1960	1884	436.29
4	A'	1517	1459	1.04
5	A'	1447	1391	10.72
6	A'	1351	1299	24.68
7	A'	1219	1172	12.83
8	A'	1126	1082	135.66
9	A'	1030	990	2.92
10	A'	973	935	88.47
11	A'	905	870	1.27
12	A'	759	730	0.93
13	A'	497	478	3.40
14	A"	3171	3049	5.81
15	A"	3146	3024	12.52
16	A"	1197	1151	0.01
17	A"	1161	1117	0.73
18	A"	1057	1016	3.67
19	A"	796	766	2.75
20	A"	521	501	2.89
21	A"	186	178	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.030	-0.277	0.000
C2	0.000	0.626	0.000
O3	-0.074	1.810	0.000
C4	1.087	-0.446	0.000
H5	1.715	-0.446	0.892
H6	1.715	-0.446	-0.892
C7	-0.107	-1.405	0.000
H8	-0.240	-2.013	-0.897
H9	-0.240	-2.013	0.897

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3699	2.2960	2.1229	2.8906	2.8906	1.4573	2.1076	2.1076
C2	1.3699		1.1863	1.5264	2.2105	2.2105	2.0344	2.7984	2.7984
O3	2.2960	1.1863		2.5370	3.0145	3.0145	3.2158	3.9311	3.9311
C4	2.1229	1.5264	2.5370		1.0912	1.0912	1.5314	2.2413	2.2413
H5	2.8906	2.2105	3.0145	1.0912		1.7846	2.2437	3.0790	2.5056
H6	2.8906	2.2105	3.0145	1.0912	1.7846		2.2437	2.5056	3.0790
C7	1.4573	2.0344	3.2158	1.5314	2.2437	2.2437		1.0921	1.0921
H8	2.1076	2.7984	3.9311	2.2413	3.0790	2.5056	1.0921		1.7946
H9	2.1076	2.7984	3.9311	2.2413	2.5056	3.0790	1.0921	1.7946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.700	O1	C2	C4	94.112
O1	C7	C4	90.485	O1	C7	H8	110.709
O1	C7	H9	110.709	C2	O1	C7	91.990
C2	C4	H5	114.207	C2	C4	H6	114.207
C2	C4	C7	83.414	O3	C2	C4	138.188
C4	C7	H8	116.366	C4	C7	H9	116.366
H5	C4	H6	109.719	H5	C4	C7	116.635
H6	C4	C7	116.635	H8	C7	H9	110.493

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.258
2	C	0.481
3	O	-0.328
4	C	-0.453
5	H	0.175
6	H	0.175
7	C	-0.101
8	H	0.153
9	H	0.153

	x	y	z	Total
	1.884	-3.476	0.000	3.954
CHELPG
AIM
ESP

	x	y	z
x	4.918	0.077	0.000
y	0.077	6.625	0.000
z	0.000	0.000	4.196

<r²>	93.573
(<r²>)^1/2	9.673

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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