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	hartrees
Energy at 0K	-303.856530
Energy at 298.15K	-303.862846
HF Energy	-303.856530
Nuclear repulsion energy	191.331054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3029	26.33
2	A'	2974	2947	56.35
3	A'	1457	1444	0.39
4	A'	1283	1272	0.02
5	A'	1199	1188	1.30
6	A'	943	935	29.69
7	A'	907	898	5.13
8	A'	846	838	0.64
9	A'	831	823	1.08
10	A'	675	669	1.24
11	A'	413	410	4.67
12	A"	3041	3013	0.72
13	A"	2963	2936	26.98
14	A"	1442	1429	0.74
15	A"	1291	1279	3.20
16	A"	1173	1162	0.05
17	A"	1111	1100	0.04
18	A"	985	976	0.55
19	A"	716	709	16.99
20	A"	516	511	48.80
21	A"	114	113	7.41

Atom	x (Å)	y (Å)	z (Å)
O1	-0.558	-1.056	0.000
O2	0.138	-0.490	1.114
O3	0.138	-0.490	-1.114
C4	0.138	0.900	0.782
C5	0.138	0.900	-0.782
H6	1.048	1.328	1.222
H7	1.048	1.328	-1.222
H8	-0.755	1.413	1.177
H9	-0.755	1.413	-1.177

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4303	1.4303	2.2184	2.2184	3.1234	3.1234	2.7420	2.7420
O2	1.4303		2.2286	1.4295	2.3515	2.0362	3.0975	2.1032	3.1094
O3	1.4303	2.2286		2.3515	1.4295	3.0975	2.0362	3.1094	2.1032
C4	2.2184	1.4295	2.3515		1.5643	1.0976	2.2425	1.1027	2.2131
C5	2.2184	2.3515	1.4295	1.5643		2.2425	1.0976	2.2131	1.1027
H6	3.1234	2.0362	3.0975	1.0976	2.2425		2.4447	1.8051	3.0021
H7	3.1234	3.0975	2.0362	2.2425	1.0976	2.4447		3.0021	1.8051
H8	2.7420	2.1032	3.1094	1.1027	2.2131	1.8051	3.0021		2.3536
H9	2.7420	3.1094	2.1032	2.2131	1.1027	3.0021	1.8051	2.3536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.743	O1	O3	C5	101.743
O2	O1	O3	102.347	O2	C4	C5	103.436
O2	C4	H6	106.629	O2	C4	H8	111.668
O3	C5	C4	103.436	O3	C5	H7	106.629
O3	C5	H9	111.668	C4	C5	H7	113.646
C4	C5	H9	110.971	C5	C4	H6	113.646
C5	C4	H8	110.971	H6	C4	H8	110.251
H7	C5	H9	110.251

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

using model chemistry: PBEPBE/6-311G**

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	-0.077
2	O	-0.183
3	O	-0.183
4	C	-0.056
5	C	-0.056
6	H	0.144
7	H	0.144
8	H	0.133
9	H	0.133

	x	y	z	Total
	0.361	3.349	0.000	3.368
CHELPG
AIM
ESP

	x	y	z
x	4.345	0.379	0.000
y	0.379	5.392	0.000
z	0.000	0.000	5.680

<r²>	88.069
(<r²>)^1/2	9.385

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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