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	hartrees
Energy at 0K	-267.128563
Energy at 298.15K	-267.134043
Nuclear repulsion energy	171.876588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2995	2.25
2	A'	3113	2983	33.76
3	A'	1937	1856	518.62
4	A'	1513	1449	0.40
5	A'	1443	1383	14.57
6	A'	1343	1287	28.03
7	A'	1217	1166	14.51
8	A'	1129	1082	141.69
9	A'	1038	995	0.44
10	A'	972	931	101.28
11	A'	914	876	3.67
12	A'	760	728	0.81
13	A'	498	478	3.97
14	A"	3195	3062	8.08
15	A"	3179	3046	7.29
16	A"	1197	1147	0.00
17	A"	1155	1107	1.09
18	A"	1056	1012	2.65
19	A"	796	763	2.62
20	A"	519	497	3.91
21	A"	186	178	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.031	-0.279	0.000
C2	0.000	0.624	0.000
O3	-0.074	1.812	0.000
C4	1.084	-0.442	0.000
H5	1.711	-0.435	0.897
H6	1.711	-0.435	-0.897
C7	-0.102	-1.409	0.000
H8	-0.238	-2.013	-0.902
H9	-0.238	-2.013	0.902

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3707	2.2999	2.1212	2.8888	2.8888	1.4624	2.1089	2.1089
C2	1.3707		1.1903	1.5206	2.2029	2.2029	2.0355	2.7973	2.7973
O3	2.2999	1.1903		2.5343	3.0064	3.0064	3.2210	3.9335	3.9335
C4	2.1212	1.5206	2.5343		1.0939	1.0939	1.5300	2.2428	2.2428
H5	2.8888	2.2029	3.0064	1.0939		1.7930	2.2447	3.0861	2.5080
H6	2.8888	2.2029	3.0064	1.0939	1.7930		2.2447	2.5080	3.0861
C7	1.4624	2.0355	3.2210	1.5300	2.2447	2.2447		1.0941	1.0941
H8	2.1089	2.7973	3.9335	2.2428	3.0861	2.5080	1.0941		1.8037
H9	2.1089	2.7973	3.9335	2.2428	2.5080	3.0861	1.0941	1.8037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.673	O1	C2	C4	94.244
O1	C7	C4	90.254	O1	C7	H8	110.329
O1	C7	H9	110.329	C2	O1	C7	91.797
C2	C4	H5	113.822	C2	C4	H6	113.822
C2	C4	C7	83.705	O3	C2	C4	138.083
C4	C7	H8	116.459	C4	C7	H9	116.459
H5	C4	H6	110.075	H5	C4	C7	116.636
H6	C4	C7	116.636	H8	C7	H9	111.026

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.623
2	C	0.659
3	O	-0.521
4	C	0.409
5	H	-0.217
6	H	-0.217
7	C	1.134
8	H	-0.313
9	H	-0.313

	x	y	z	Total
	2.081	-3.806	0.000	4.337
CHELPG
AIM
ESP

	x	y	z
x	5.920	0.020	0.000
y	0.020	7.621	0.000
z	0.000	0.000	4.782

<r²>	94.157
(<r²>)^1/2	9.703

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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