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	hartrees
Energy at 0K	-304.059058
Energy at 298.15K	-304.065836
HF Energy	-304.059058
Nuclear repulsion energy	197.706756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	2995	1.00
2	A	3068	2913	0.44
3	A	1564	1485	0.00
4	A	1453	1379	18.79
5	A	1250	1187	4.42
6	A	1169	1110	0.10
7	A	1095	1040	30.31
8	A	1013	962	57.87
9	A	912	866	19.46
10	A	767	728	0.38
11	A	386	367	6.18
12	B	3155	2995	54.87
13	B	3065	2910	142.43
14	B	1551	1472	6.32
15	B	1387	1316	5.07
16	B	1241	1178	5.36
17	B	1160	1101	13.41
18	B	1147	1089	193.91
19	B	996	945	4.25
20	B	724	688	2.82
21	B	169	161	16.31

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.179
C2	0.000	1.111	0.317
C3	0.000	-1.111	0.317
O4	-0.377	-0.614	-0.939
O5	0.377	0.614	-0.939
H6	-0.999	1.562	0.283
H7	0.999	-1.562	0.283
H8	0.761	1.837	0.612
H9	-0.761	-1.837	0.612

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4068	1.4068	2.2379	2.2379	2.0593	2.0593	2.0676	2.0676
C2	1.4068		2.2230	2.1674	1.4029	1.0961	2.8539	1.0916	3.0591
C3	1.4068	2.2230		1.4029	2.1674	2.8539	1.0961	3.0591	1.0916
O4	2.2379	2.1674	1.4029		1.4404	2.5717	2.0696	3.1154	2.0123
O5	2.2379	1.4029	2.1674	1.4404		2.0696	2.5717	2.0123	3.1154
H6	2.0593	1.0961	2.8539	2.5717	2.0696		3.7075	1.8110	3.4228
H7	2.0593	2.8539	1.0961	2.0696	2.5717	3.7075		3.4228	1.8110
H8	2.0676	1.0916	3.0591	3.1154	2.0123	1.8110	3.4228		3.9763
H9	2.0676	3.0591	1.0916	2.0123	3.1154	3.4228	1.8110	3.9763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	74.122	O1	C2	H6	110.110
O1	C2	H8	111.072	O1	C3	O5	74.122
O1	C3	H7	110.110	O1	C3	H9	111.072
C2	O1	C3	104.387	C2	O4	O5	39.698
C3	O5	O4	39.698	O4	C2	H6	98.654
O4	C2	H8	143.759	O5	C3	H7	98.654
O5	C3	H9	143.759	H6	C2	H8	111.747
H7	C3	H9	111.747

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B1B95/6-31G*

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	-0.496
2	C	0.177
3	C	0.177
4	O	-0.281
5	O	-0.281
6	H	0.168
7	H	0.168
8	H	0.184
9	H	0.184

	x	y	z
x	3.907	0.266	0.000
y	0.266	5.729	0.000
z	0.000	0.000	3.729

<r²>	82.799
(<r²>)^1/2	9.099

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)