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	hartrees
Energy at 0K	-267.172451
Energy at 298.15K	-267.177920
HF Energy	-267.172451
Nuclear repulsion energy	172.533285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2981	2.91
2	A'	3108	2973	32.15
3	A'	1950	1865	542.94
4	A'	1519	1454	0.44
5	A'	1453	1390	14.19
6	A'	1360	1301	28.21
7	A'	1240	1186	13.00
8	A'	1144	1094	150.53
9	A'	1032	987	4.60
10	A'	985	942	105.73
11	A'	908	868	2.76
12	A'	765	732	0.95
13	A'	502	480	3.72
14	A"	3181	3043	9.78
15	A"	3166	3029	5.46
16	A"	1212	1159	0.01
17	A"	1164	1114	1.24
18	A"	1069	1022	3.09
19	A"	800	765	2.90
20	A"	518	495	3.94
21	A"	170	163	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.028	-0.278	0.000
C2	0.000	0.623	0.000
O3	-0.074	1.805	0.000
C4	1.082	-0.441	0.000
H5	1.704	-0.434	0.891
H6	1.704	-0.434	-0.891
C7	-0.102	-1.405	0.000
H8	-0.237	-2.004	-0.896
H9	-0.237	-2.004	0.896

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3667	2.2906	2.1165	2.8779	2.8779	1.4591	2.1003	2.1003
C2	1.3667		1.1842	1.5174	2.1941	2.1941	2.0303	2.7860	2.7860
O3	2.2906	1.1842		2.5258	2.9946	2.9946	3.2098	3.9165	3.9165
C4	2.1165	1.5174	2.5258		1.0864	1.0864	1.5266	2.2332	2.2332
H5	2.8779	2.1941	2.9946	1.0864		1.7813	2.2352	3.0701	2.4964
H6	2.8779	2.1941	2.9946	1.0864	1.7813		2.2352	2.4964	3.0701
C7	1.4591	2.0303	3.2098	1.5266	2.2352	2.2352		1.0867	1.0867
H8	2.1003	2.7860	3.9165	2.2332	3.0701	2.4964	1.0867		1.7927
H9	2.1003	2.7860	3.9165	2.2332	2.4964	3.0701	1.0867	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.629	O1	C2	C4	94.274
O1	C7	C4	90.257	O1	C7	H8	110.319
O1	C7	H9	110.319	C2	O1	C7	91.799
C2	C4	H5	113.823	C2	C4	H6	113.823
C2	C4	C7	83.670	O3	C2	C4	138.097
C4	C7	H8	116.403	C4	C7	H9	116.403
H5	C4	H6	110.142	H5	C4	C7	116.607
H6	C4	C7	116.607	H8	C7	H9	111.135

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

using model chemistry: wB97X-D/aug-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	-0.416
2	C	0.583
3	O	-0.629
4	C	-0.338
5	H	0.230
6	H	0.230
7	C	-0.144
8	H	0.242
9	H	0.242

	x	y	z	Total
	2.044	-3.800	0.000	4.315
CHELPG
AIM
ESP

	x	y	z
x	5.912	0.027	0.000
y	0.027	7.511	0.000
z	0.000	0.000	4.813

<r²>	93.514
(<r²>)^1/2	9.670

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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