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	hartrees
Energy at 0K	-267.261691
Energy at 298.15K	-267.267151
HF Energy	-267.261691
Nuclear repulsion energy	171.707577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2989	2.94
2	A'	3081	2981	32.16
3	A'	1905	1843	515.18
4	A'	1523	1474	0.72
5	A'	1460	1412	11.63
6	A'	1342	1298	19.46
7	A'	1226	1186	11.41
8	A'	1105	1069	152.58
9	A'	1011	979	0.40
10	A'	933	902	105.46
11	A'	888	859	3.65
12	A'	751	727	1.40
13	A'	492	476	3.22
14	A"	3147	3045	11.74
15	A"	3132	3030	4.40
16	A"	1205	1166	0.00
17	A"	1157	1119	1.17
18	A"	1065	1030	2.69
19	A"	802	776	2.42
20	A"	521	504	4.35
21	A"	188	182	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.029	-0.269	0.000
C2	0.000	0.628	0.000
O3	-0.060	1.812	0.000
C4	1.085	-0.452	0.000
H5	1.709	-0.457	0.890
H6	1.709	-0.457	-0.890
C7	-0.118	-1.410	0.000
H8	-0.254	-2.013	-0.894
H9	-0.254	-2.013	0.894

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3648	2.2952	2.1227	2.8858	2.8858	1.4602	2.1085	2.1085
C2	1.3648		1.1857	1.5311	2.2112	2.2112	2.0406	2.7998	2.7998
O3	2.2952	1.1857		2.5373	3.0114	3.0114	3.2219	3.9331	3.9331
C4	2.1227	1.5311	2.5373		1.0869	1.0869	1.5378	2.2426	2.2426
H5	2.8858	2.2112	3.0114	1.0869		1.7800	2.2449	3.0756	2.5052
H6	2.8858	2.2112	3.0114	1.0869	1.7800		2.2449	2.5052	3.0756
C7	1.4602	2.0406	3.2219	1.5378	2.2449	2.2449		1.0875	1.0875
H8	2.1085	2.7998	3.9331	2.2426	3.0756	2.5052	1.0875		1.7886
H9	2.1085	2.7998	3.9331	2.2426	2.5052	3.0756	1.0875	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	128.147	O1	C2	C4	94.100
O1	C7	C4	90.112	O1	C7	H8	110.861
O1	C7	H9	110.861	C2	O1	C7	92.431
C2	C4	H5	114.192	C2	C4	H6	114.192
C2	C4	C7	83.357	O3	C2	C4	137.753
C4	C7	H8	116.300	C4	C7	H9	116.300
H5	C4	H6	109.932	H5	C4	C7	116.534
H6	C4	C7	116.534	H8	C7	H9	110.641

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

using model chemistry: B3LYPultrafine/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	-0.422
2	C	0.525
3	O	-0.528
4	C	-0.323
5	H	0.199
6	H	0.199
7	C	-0.135
8	H	0.242
9	H	0.242

	x	y	z	Total
	2.087	-3.779	0.000	4.317
CHELPG
AIM
ESP

	x	y	z
x	6.060	0.017	0.000
y	0.017	7.725	0.000
z	0.000	0.000	4.868

<r²>	94.482
(<r²>)^1/2	9.720

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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