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	hartrees
Energy at 0K	-304.075090
Energy at 298.15K	-304.081867
HF Energy	-304.075090
Nuclear repulsion energy	197.471708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3017	0.19
2	A	3063	2931	0.36
3	A	1535	1468	0.02
4	A	1428	1366	15.57
5	A	1239	1185	6.47
6	A	1155	1105	0.33
7	A	1085	1038	32.59
8	A	1000	956	68.02
9	A	904	865	22.48
10	A	760	727	0.37
11	A	387	370	7.51
12	B	3153	3016	34.79
13	B	3061	2928	128.83
14	B	1525	1459	2.00
15	B	1376	1316	6.95
16	B	1231	1178	4.80
17	B	1148	1098	11.50
18	B	1136	1087	189.38
19	B	985	942	6.25
20	B	721	689	2.94
21	B	170	163	20.19

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.179
C2	0.000	1.116	0.317
C3	0.000	-1.116	0.317
O4	-0.376	-0.614	-0.939
O5	0.376	0.614	-0.939
H6	-1.000	1.561	0.281
H7	1.000	-1.561	0.281
H8	0.762	1.838	0.614
H9	-0.762	-1.838	0.614

	O1	C2	C3	O4	O5	H6	H7	H8	H9
O1		1.4103	1.4103	2.2377	2.2377	2.0596	2.0596	2.0687	2.0687
C2	1.4103		2.2328	2.1717	1.4046	1.0952	2.8580	1.0910	3.0659
C3	1.4103	2.2328		1.4046	2.1717	2.8580	1.0952	3.0659	1.0910
O4	2.2377	2.1717	1.4046		1.4409	2.5711	2.0691	3.1187	2.0152
O5	2.2377	1.4046	2.1717	1.4409		2.0691	2.5711	2.0152	3.1187
H6	2.0596	1.0952	2.8580	2.5711	2.0691		3.7074	1.8152	3.4235
H7	2.0596	2.8580	1.0952	2.0691	2.5711	3.7074		3.4235	1.8152
H8	2.0687	1.0910	3.0659	3.1187	2.0152	1.8152	3.4235		3.9802
H9	2.0687	3.0659	1.0910	2.0152	3.1187	3.4235	1.8152	3.9802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	73.904	O1	C2	H6	109.941
O1	C2	H8	110.943	O1	C3	O5	73.904
O1	C3	H7	109.941	O1	C3	H9	110.943
C2	O1	C3	104.667	C2	O4	O5	39.637
C3	O5	O4	39.637	O4	C2	H6	98.394
O4	C2	H8	143.699	O5	C3	H7	98.394
O5	C3	H9	143.699	H6	C2	H8	112.254
H7	C3	H9	112.254

All results from a given calculation for C₂H₄O₃ (trioxolane124)

using model chemistry: B1B95/6-31+G**

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	-0.418
2	C	0.109
3	C	0.109
4	O	-0.217
5	O	-0.217
6	H	0.154
7	H	0.154
8	H	0.164
9	H	0.164

	x	y	z
x	4.620	0.216	0.000
y	0.216	6.215	0.000
z	0.000	0.000	4.668

<r²>	83.346
(<r²>)^1/2	9.129

All results from a given calculation for C2H4O3 (trioxolane124)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₂H₄O₃ (trioxolane124)