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	hartrees
Energy at 0K	-302.510393
Energy at 298.15K	-302.517292
HF Energy	-302.510393
Nuclear repulsion energy	197.835562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	2996	45.70
2	A'	3226	2931	55.36
3	A'	1656	1505	0.16
4	A'	1498	1361	1.42
5	A'	1361	1236	4.11
6	A'	1208	1097	39.62
7	A'	1083	984	42.70
8	A'	1026	933	11.06
9	A'	931	846	0.78
10	A'	817	742	3.99
11	A'	430	391	4.62
12	A"	3278	2978	1.87
13	A"	3211	2917	33.85
14	A"	1637	1487	0.24
15	A"	1485	1349	1.43
16	A"	1354	1231	0.15
17	A"	1272	1156	0.45
18	A"	1195	1086	10.85
19	A"	1053	957	10.62
20	A"	826	751	10.14
21	A"	131	119	3.08

Atom	x (Å)	y (Å)	z (Å)
O1	-0.513	-1.046	0.000
O2	0.128	-0.481	1.074
O3	0.128	-0.481	-1.074
C4	0.128	0.891	0.770
C5	0.128	0.891	-0.770
H6	1.019	1.318	1.206
H7	1.019	1.318	-1.206
H8	-0.756	1.370	1.172
H9	-0.756	1.370	-1.172

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.3729	1.3729	2.1804	2.1804	3.0642	3.0642	2.6961	2.6961
O2	1.3729		2.1486	1.4049	2.2980	2.0114	3.0376	2.0531	3.0417
O3	1.3729	2.1486		2.2980	1.4049	3.0376	2.0114	3.0417	2.0531
C4	2.1804	1.4049	2.2980		1.5391	1.0801	2.2086	1.0830	2.1865
C5	2.1804	2.2980	1.4049	1.5391		2.2086	1.0801	2.1865	1.0830
H6	3.0642	2.0114	3.0376	1.0801	2.2086		2.4113	1.7761	2.9677
H7	3.0642	3.0376	2.0114	2.2086	1.0801	2.4113		2.9677	1.7761
H8	2.6961	2.0531	3.0417	1.0830	2.1865	1.7761	2.9677		2.3443
H9	2.6961	3.0417	2.0531	2.1865	1.0830	2.9677	1.7761	2.3443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	103.426	O1	O3	C5	103.426
O2	O1	O3	102.981	O2	C4	C5	102.529
O2	C4	H6	107.359	O2	C4	H8	110.559
O3	C5	C4	102.529	O3	C5	H7	107.359
O3	C5	H9	110.559	C4	C5	H7	113.814
C4	C5	H9	111.824	C5	C4	H6	113.814
C5	C4	H8	111.824	H6	C4	H8	110.387
H7	C5	H9	110.387

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

using model chemistry: HF/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	-0.073
2	O	-0.254
3	O	-0.254
4	C	0.070
5	C	0.070
6	H	0.115
7	H	0.115
8	H	0.105
9	H	0.105

	x	y	z	Total
	0.291	3.872	0.000	3.883
CHELPG
AIM
ESP

	x	y	z
x	3.803	0.330	0.000
y	0.330	4.538	0.000
z	0.000	0.000	4.905

<r²>	84.029
(<r²>)^1/2	9.167

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

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

States and conformations

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