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	hartrees
Energy at 0K	-267.010516
Energy at 298.15K	-267.015858
HF Energy	-267.010516
Nuclear repulsion energy	170.204032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	2997	5.41
2	A'	3042	2990	39.34
3	A'	1867	1835	480.12
4	A'	1495	1470	1.82
5	A'	1433	1408	10.99
6	A'	1308	1285	18.04
7	A'	1196	1176	13.74
8	A'	1067	1049	150.30
9	A'	992	975	0.36
10	A'	894	879	86.49
11	A'	864	849	12.23
12	A'	732	719	1.83
13	A'	473	465	3.16
14	A"	3117	3063	19.19
15	A"	3102	3049	3.89
16	A"	1176	1156	0.09
17	A"	1126	1106	0.75
18	A"	1037	1019	2.22
19	A"	790	776	2.31
20	A"	500	491	3.05
21	A"	180	177	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.046	-0.283	0.000
C2	0.000	0.631	0.000
O3	-0.072	1.831	0.000
C4	1.092	-0.447	0.000
H5	1.721	-0.442	0.897
H6	1.721	-0.442	-0.897
C7	-0.097	-1.425	0.000
H8	-0.235	-2.028	-0.904
H9	-0.235	-2.028	0.904

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3893	2.3281	2.1436	2.9131	2.9131	1.4845	2.1256	2.1256
C2	1.3893		1.2021	1.5343	2.2181	2.2181	2.0588	2.8185	2.8185
O3	2.3281	1.2021		2.5581	3.0315	3.0315	3.2566	3.9670	3.9670
C4	2.1436	1.5343	2.5581		1.0959	1.0959	1.5395	2.2531	2.2531
H5	2.9131	2.2181	3.0315	1.0959		1.7939	2.2532	3.0958	2.5180
H6	2.9131	2.2181	3.0315	1.0959	1.7939		2.2532	2.5180	3.0958
C7	1.4845	2.0588	3.2566	1.5395	2.2532	2.2532		1.0953	1.0953
H8	2.1256	2.8185	3.9670	2.2531	3.0958	2.5180	1.0953		1.8082
H9	2.1256	2.8185	3.9670	2.2531	2.5180	3.0958	1.0953	1.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.947	O1	C2	C4	93.981
O1	C7	C4	90.146	O1	C7	H8	110.278
O1	C7	H9	110.278	C2	O1	C7	91.740
C2	C4	H5	113.907	C2	C4	H6	113.907
C2	C4	C7	84.132	O3	C2	C4	138.073
C4	C7	H8	116.562	C4	C7	H9	116.562
H5	C4	H6	109.796	H5	C4	C7	116.567
H6	C4	C7	116.567	H8	C7	H9	110.993

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

using model chemistry: B97D3/6-31+G**

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	-0.310
2	C	0.340
3	O	-0.424
4	C	-0.238
5	H	0.191
6	H	0.191
7	C	-0.078
8	H	0.164
9	H	0.164

	x	y	z	Total
	2.206	-3.816	0.000	4.407
CHELPG
AIM
ESP

	x	y	z
x	5.799	0.062	0.000
y	0.062	7.727	0.000
z	0.000	0.000	4.595

<r²>	95.754
(<r²>)^1/2	9.785

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

using model chemistry: B97D3/6-31+G**

States and conformations

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