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	hartrees
Energy at 0K	-302.600150
Energy at 298.15K	-302.606640
HF Energy	-302.600150
Nuclear repulsion energy	195.069920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3009	13.56
2	A'	2965	2917	45.29
3	A'	1435	1412	0.74
4	A'	1274	1254	0.03
5	A'	1201	1182	1.04
6	A'	1012	996	34.63
7	A'	953	938	1.21
8	A'	924	909	0.25
9	A'	833	820	0.44
10	A'	715	704	1.04
11	A'	437	430	4.33
12	A"	3043	2994	0.26
13	A"	2955	2908	20.64
14	A"	1419	1396	1.08
15	A"	1283	1263	3.76
16	A"	1164	1146	0.00
17	A"	1115	1097	0.01
18	A"	1043	1026	0.72
19	A"	738	726	15.83
20	A"	628	617	48.69
21	A"	122	120	5.60

Atom	x (Å)	y (Å)	z (Å)
O1	-0.567	-1.024	0.000
O2	0.141	-0.490	1.090
O3	0.141	-0.490	-1.090
C4	0.141	0.883	0.772
C5	0.141	0.883	-0.772
H6	1.055	1.309	1.213
H7	1.055	1.309	-1.213
H8	-0.753	1.401	1.167
H9	-0.753	1.401	-1.167

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4049	1.4049	2.1761	2.1761	3.0896	3.0896	2.6974	2.6974
O2	1.4049		2.1792	1.4092	2.3134	2.0215	3.0616	2.0925	3.0763
O3	1.4049	2.1792		2.3134	1.4092	3.0616	2.0215	3.0763	2.0925
C4	2.1761	1.4092	2.3134		1.5446	1.1005	2.2268	1.1052	2.1967
C5	2.1761	2.3134	1.4092	1.5446		2.2268	1.1005	2.1967	1.1052
H6	3.0896	2.0215	3.0616	1.1005	2.2268		2.4261	1.8104	2.9897
H7	3.0896	3.0616	2.0215	2.2268	1.1005	2.4261		2.9897	1.8104
H8	2.6974	2.0925	3.0763	1.1052	2.1967	1.8104	2.9897		2.3334
H9	2.6974	3.0763	2.0925	2.1967	1.1052	2.9897	1.8104	2.3334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.297	O1	O3	C5	101.297
O2	O1	O3	101.713	O2	C4	C5	103.013
O2	C4	H6	106.662	O2	C4	H8	112.090
O3	C5	C4	103.013	O3	C5	H7	106.662
O3	C5	H9	112.090	C4	C5	H7	113.607
C4	C5	H9	110.907	C5	C4	H6	113.607
C5	C4	H8	110.907	H6	C4	H8	110.319
H7	C5	H9	110.319

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.110
2	O	-0.084
3	O	-0.084
4	C	-0.173
5	C	-0.173
6	H	0.166
7	H	0.166
8	H	0.146
9	H	0.146

	x	y	z	Total
	0.355	3.034	0.000	3.055
CHELPG
AIM
ESP

	x	y	z
x	4.418	0.312	0.000
y	0.312	5.250	0.000
z	0.000	0.000	5.455

<r²>	85.168
(<r²>)^1/2	9.229

All results from a given calculation for C2H4O3 (1,2,3-trioxolane)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄O₃ (1,2,3-trioxolane)