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	hartrees
Energy at 0K	-267.070389
Energy at 298.15K	-267.075843
HF Energy	-267.070389
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	2971	5.65
2	A'	3127	2965	31.69
3	A'	1989	1887	465.48
4	A'	1552	1472	1.53
5	A'	1485	1409	13.36
6	A'	1381	1310	33.60
7	A'	1258	1193	15.41
8	A'	1161	1102	159.07
9	A'	1043	989	10.23
10	A'	1002	950	86.58
11	A'	915	868	2.21
12	A'	768	728	0.82
13	A'	499	474	4.16
14	A"	3200	3035	17.38
15	A"	3186	3022	5.26
16	A"	1220	1157	0.04
17	A"	1175	1115	0.57
18	A"	1080	1025	5.29
19	A"	812	770	3.07
20	A"	521	494	3.69
21	A"	170	161	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.032	-0.278	0.000
C2	0.000	0.623	0.000
O3	-0.071	1.811	0.000
C4	1.086	-0.445	0.000
H5	1.711	-0.442	0.894
H6	1.711	-0.442	-0.894
C7	-0.105	-1.405	0.000
H8	-0.242	-2.008	-0.899
H9	-0.242	-2.008	0.899

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3693	2.2990	2.1238	2.8899	2.8899	1.4592	2.1039	2.1039
C2	1.3693		1.1903	1.5224	2.2052	2.2052	2.0308	2.7909	2.7909
O3	2.2990	1.1903		2.5347	3.0088	3.0088	3.2164	3.9273	3.9273
C4	2.1238	1.5224	2.5347		1.0916	1.0916	1.5302	2.2396	2.2396
H5	2.8899	2.2052	3.0088	1.0916		1.7888	2.2425	3.0798	2.5038
H6	2.8899	2.2052	3.0088	1.0916	1.7888		2.2425	2.5038	3.0798
C7	1.4592	2.0308	3.2164	1.5302	2.2425	2.2425		1.0910	1.0910
H8	2.1039	2.7909	3.9273	2.2396	3.0798	2.5038	1.0910		1.7979
H9	2.1039	2.7909	3.9273	2.2396	2.5038	3.0798	1.0910	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.705	O1	C2	C4	94.370
O1	C7	C4	90.507	O1	C7	H8	110.339
O1	C7	H9	110.339	C2	O1	C7	91.716
C2	C4	H5	114.032	C2	C4	H6	114.032
C2	C4	C7	83.406	O3	C2	C4	137.925
C4	C7	H8	116.386	C4	C7	H9	116.386
H5	C4	H6	110.035	H5	C4	C7	116.593
H6	C4	C7	116.593	H8	C7	H9	110.968

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

using model chemistry: wB97X-D/6-31G*

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	-0.456
2	C	0.646
3	O	-0.441
4	C	-0.503
5	H	0.220
6	H	0.220
7	C	-0.069
8	H	0.191
9	H	0.191

	x	y	z	Total
	2.085	-3.685	0.000	4.234
CHELPG
AIM
ESP

	x	y	z
x	4.531	0.128	0.000
y	0.128	6.344	0.000
z	0.000	0.000	3.892

<r²>	93.627
(<r²>)^1/2	9.676

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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