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	hartrees
Energy at 0K	-304.107055
Energy at 298.15K	-304.113648
HF Energy	-304.107055
Nuclear repulsion energy	194.549861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	3001	0.15
2	A	2961	2918	0.53
3	A	1492	1471	0.06
4	A	1388	1368	11.73
5	A	1192	1175	3.04
6	A	1118	1102	0.90
7	A	985	971	13.26
8	A	905	892	88.68
9	A	771	760	3.30
10	A	704	694	3.79
11	A	382	376	7.83
12	B	3043	2999	46.49
13	B	2958	2916	159.58
14	B	1481	1460	1.48
15	B	1345	1325	3.46
16	B	1188	1171	4.38
17	B	1115	1099	9.14
18	B	1035	1020	167.36
19	B	867	855	13.61
20	B	681	671	1.22
21	B	162	160	17.28

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.198
C2	0.000	1.128	0.320
C3	0.000	-1.128	0.320
O4	0.387	0.638	-0.953
O5	-0.387	-0.638	-0.953
H6	0.766	1.853	0.619
H7	-0.766	-1.853	0.619
H8	-1.006	1.572	0.291
H9	1.006	-1.572	0.291

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4291	1.4291	2.2766	2.2766	2.0868	2.0868	2.0747	2.0747
C2	1.4291		2.2553	1.4177	2.2106	1.0962	3.0918	1.0999	2.8807
C3	1.4291	2.2553		2.2106	1.4177	3.0918	1.0962	2.8807	1.0999
O4	2.2766	1.4177	2.2106		1.4918	2.0227	3.1627	2.0876	2.6100
O5	2.2766	2.2106	1.4177	1.4918		3.1627	2.0227	2.6100	2.0876
H6	2.0868	1.0962	3.0918	2.0227	3.1627		4.0097	1.8236	3.4485
H7	2.0868	3.0918	1.0962	3.1627	2.0227	4.0097		3.4485	1.8236
H8	2.0747	1.0999	2.8807	2.0876	2.6100	1.8236	3.4485		3.7318
H9	2.0747	2.8807	1.0999	2.6100	2.0876	3.4485	1.8236	3.7318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	106.201	O1	C2	H6	110.759
O1	C2	H8	109.557	O1	C3	O5	106.201
O1	C3	H7	110.759	O1	C3	H9	109.557
C2	O1	C3	104.193	C2	O4	O5	98.861
C3	O5	O4	98.861	O4	C2	H6	106.438
O4	C2	H8	111.413	O5	C3	H7	106.438
O5	C3	H9	111.413	H6	C2	H8	112.274
H7	C3	H9	112.274

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B97D3/TZVP

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	-0.241
2	C	0.031
3	C	0.031
4	O	-0.135
5	O	-0.135
6	H	0.123
7	H	0.123
8	H	0.101
9	H	0.101

	x	y	z
x	4.643	0.223	0.000
y	0.223	6.613	0.000
z	0.000	0.000	4.744

<r²>	85.283
(<r²>)^1/2	9.235

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)