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	hartrees
Energy at 0K	-267.093451
Energy at 298.15K	-267.098812
HF Energy	-267.093451
Nuclear repulsion energy	170.930807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3034	2995	5.09
2	A'	3025	2985	38.04
3	A'	1868	1843	473.67
4	A'	1489	1469	0.86
5	A'	1426	1408	10.73
6	A'	1304	1287	15.14
7	A'	1191	1176	11.70
8	A'	1061	1047	137.43
9	A'	990	977	0.56
10	A'	891	880	85.62
11	A'	860	849	13.60
12	A'	734	724	2.68
13	A'	478	471	2.92
14	A"	3095	3055	17.28
15	A"	3079	3039	4.65
16	A"	1176	1161	0.01
17	A"	1129	1115	0.91
18	A"	1035	1021	1.82
19	A"	784	774	1.91
20	A"	503	496	3.32
21	A"	182	179	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.040	-0.281	0.000
C2	0.000	0.632	0.000
O3	-0.074	1.821	0.000
C4	1.088	-0.445	0.000
H5	1.717	-0.440	0.893
H6	1.717	-0.440	-0.893
C7	-0.097	-1.420	0.000
H8	-0.233	-2.022	-0.901
H9	-0.233	-2.022	0.901

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3846	2.3141	2.1351	2.9024	2.9024	1.4792	2.1193	2.1193
C2	1.3846		1.1913	1.5311	2.2123	2.2123	2.0549	2.8123	2.8123
O3	2.3141	1.1913		2.5466	3.0197	3.0197	3.2418	3.9503	3.9503
C4	2.1351	1.5311	2.5466		1.0918	1.0918	1.5352	2.2463	2.2463
H5	2.9024	2.2123	3.0197	1.0918		1.7861	2.2463	3.0856	2.5106
H6	2.9024	2.2123	3.0197	1.0918	1.7861		2.2463	2.5106	3.0856
C7	1.4792	2.0549	3.2418	1.5352	2.2463	2.2463		1.0916	1.0916
H8	2.1193	2.8123	3.9503	2.2463	3.0856	2.5106	1.0916		1.8016
H9	2.1193	2.8123	3.9503	2.2463	2.5106	3.0856	1.0916	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.873	O1	C2	C4	93.912
O1	C7	C4	90.038	O1	C7	H8	110.287
O1	C7	H9	110.287	C2	O1	C7	91.843
C2	C4	H5	113.895	C2	C4	H6	113.895
C2	C4	C7	84.207	O3	C2	C4	138.215
C4	C7	H8	116.580	C4	C7	H9	116.580
H5	C4	H6	109.776	H5	C4	C7	116.561
H6	C4	C7	116.561	H8	C7	H9	111.022

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.571
2	C	1.020
3	O	-0.745
4	C	-0.443
5	H	0.138
6	H	0.138
7	C	0.223
8	H	0.120
9	H	0.120

	x	y	z	Total
	2.032	-3.669	0.000	4.194
CHELPG
AIM
ESP

	x	y	z
x	6.212	0.008	0.000
y	0.008	7.940	0.000
z	0.000	0.000	4.929

<r²>	95.043
(<r²>)^1/2	9.749

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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