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	hartrees
Energy at 0K	-303.941683
Energy at 298.15K	-303.947988
HF Energy	-303.941683
Nuclear repulsion energy	190.936028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	3034	31.83
2	A'	3005	2953	63.27
3	A'	1486	1460	0.27
4	A'	1307	1285	0.00
5	A'	1208	1187	1.07
6	A'	940	924	28.53
7	A'	906	890	10.07
8	A'	852	838	0.42
9	A'	837	823	1.28
10	A'	673	661	0.86
11	A'	406	399	4.71
12	A"	3071	3018	0.57
13	A"	2995	2944	27.79
14	A"	1471	1446	0.46
15	A"	1314	1291	1.51
16	A"	1189	1168	0.05
17	A"	1126	1106	0.02
18	A"	978	961	0.64
19	A"	718	705	18.20
20	A"	528	519	52.81
21	A"	110	108	6.98

Atom	x (Å)	y (Å)	z (Å)
O1	-0.583	-1.070	0.000
O2	0.145	-0.486	1.131
O3	0.145	-0.486	-1.131
C4	0.145	0.905	0.782
C5	0.145	0.905	-0.782
H6	1.057	1.327	1.221
H7	1.057	1.327	-1.221
H8	-0.749	1.412	1.174
H9	-0.749	1.412	-1.174

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4664	1.4664	2.2451	2.2451	3.1504	3.1504	2.7510	2.7510
O2	1.4664		2.2626	1.4337	2.3655	2.0315	3.1069	2.0985	3.1169
O3	1.4664	2.2626		2.3655	1.4337	3.1069	2.0315	3.1169	2.0985
C4	2.2451	1.4337	2.3655		1.5646	1.0967	2.2414	1.0996	2.2095
C5	2.2451	2.3655	1.4337	1.5646		2.2414	1.0967	2.2095	1.0996
H6	3.1504	2.0315	3.1069	1.0967	2.2414		2.4421	1.8080	3.0003
H7	3.1504	3.1069	2.0315	2.2414	1.0967	2.4421		3.0003	1.8080
H8	2.7510	2.0985	3.1169	1.0996	2.2095	1.8080	3.0003		2.3475
H9	2.7510	3.1169	2.0985	2.2095	1.0996	3.0003	1.8080	2.3475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.249	O1	O3	C5	102.249
O2	O1	O3	102.374	O2	C4	C5	103.426
O2	C4	H6	106.639	O2	C4	H8	111.475
O3	C5	C4	103.426	O3	C5	H7	106.639
O3	C5	H9	111.475	C4	C5	H7	113.668
C4	C5	H9	111.132	C5	C4	H6	113.668
C5	C4	H8	111.132	H6	C4	H8	110.245
H7	C5	H9	110.245

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

using model chemistry: B97D3/6-31+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	-0.009
2	O	-0.178
3	O	-0.178
4	C	-0.142
5	C	-0.142
6	H	0.168
7	H	0.168
8	H	0.158
9	H	0.158

	x	y	z	Total
	0.363	3.642	0.000	3.660
CHELPG
AIM
ESP

	x	y	z
x	4.960	0.325	0.000
y	0.325	6.033	0.000
z	0.000	0.000	6.296

<r²>	88.533
(<r²>)^1/2	9.409

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

using model chemistry: B97D3/6-31+G**

States and conformations

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