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	hartrees
Energy at 0K	-304.073035
Energy at 298.15K	-304.079790
HF Energy	-304.073035
Nuclear repulsion energy	196.705301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3003	0.61
2	A	3013	2907	0.48
3	A	1505	1452	0.12
4	A	1412	1363	15.28
5	A	1216	1174	4.75
6	A	1141	1101	0.52
7	A	1062	1025	26.70
8	A	990	955	65.37
9	A	876	845	14.40
10	A	767	740	0.47
11	A	383	369	6.27
12	B	3111	3002	48.02
13	B	3009	2904	159.78
14	B	1492	1440	3.26
15	B	1350	1303	6.52
16	B	1211	1169	6.14
17	B	1133	1093	12.28
18	B	1118	1079	187.21
19	B	964	930	4.92
20	B	722	697	2.45
21	B	169	163	14.12

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.183
C2	0.000	1.117	0.319
C3	0.000	-1.117	0.319
O4	-0.371	-0.621	-0.945
O5	0.371	0.621	-0.945
H6	-1.006	1.579	0.294
H7	1.006	-1.579	0.294
H8	0.772	1.845	0.614
H9	-0.772	-1.845	0.614

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4126	1.4126	2.2477	2.2477	2.0725	2.0725	2.0801	2.0801
C2	1.4126		2.2346	2.1811	1.4074	1.1068	2.8778	1.1013	3.0759
C3	1.4126	2.2346		1.4074	2.1811	2.8778	1.1068	3.0759	1.1013
O4	2.2477	2.1811	1.4074		1.4473	2.6034	2.0848	3.1336	2.0217
O5	2.2477	1.4074	2.1811	1.4473		2.0848	2.6034	2.0217	3.1336
H6	2.0725	1.1068	2.8778	2.6034	2.0848		3.7440	1.8257	3.4472
H7	2.0725	2.8778	1.1068	2.0848	2.6034	3.7440		3.4472	1.8257
H8	2.0801	1.1013	3.0759	3.1336	2.0217	1.8257	3.4472		4.0009
H9	2.0801	3.0759	1.1013	2.0217	3.1336	3.4472	1.8257	4.0009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.979	O1	C2	H6	110.107
O1	C2	H8	111.066	O1	C3	O5	73.979
O1	C3	H7	110.107	O1	C3	H9	111.066
C2	O1	C3	104.552	C2	O4	O5	39.504
C3	O5	O4	39.504	O4	C2	H6	99.483
O4	C2	H8	143.240	O5	C3	H7	99.483
O5	C3	H9	143.240	H6	C2	H8	111.543
H7	C3	H9	111.543

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B3PW91/cc-pVDZ

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	-0.338
2	C	0.258
3	C	0.258
4	O	-0.200
5	O	-0.200
6	H	0.048
7	H	0.048
8	H	0.063
9	H	0.063

	x	y	z
x	3.958	0.243	0.000
y	0.243	5.927	0.000
z	0.000	0.000	3.835

<r²>	83.561
(<r²>)^1/2	9.141

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)