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	hartrees
Energy at 0K	-302.362870
Energy at 298.15K	-302.369224
HF Energy	-302.362870
Nuclear repulsion energy	188.162421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3034	22.58
2	A'	3118	2961	22.76
3	A'	1564	1485	0.75
4	A'	1337	1269	0.09
5	A'	1234	1172	1.68
6	A'	974	925	3.80
7	A'	949	901	5.73
8	A'	917	870	9.80
9	A'	881	836	0.40
10	A'	657	624	1.16
11	A'	369	350	5.47
12	A"	3174	3014	0.07
13	A"	3108	2951	23.13
14	A"	1545	1467	1.22
15	A"	1357	1289	19.73
16	A"	1259	1196	0.87
17	A"	1127	1070	0.01
18	A"	977	928	10.37
19	A"	830	788	26.42
20	A"	708	672	5.78
21	A"	51	49	4.23

Atom	x (Å)	y (Å)	z (Å)
O1	-0.569	-1.099	0.000
O2	0.141	-0.490	1.141
O3	0.141	-0.490	-1.141
C4	0.141	0.921	0.784
C5	0.141	0.921	-0.784
H6	1.044	1.355	1.211
H7	1.044	1.355	-1.211
H8	-0.745	1.432	1.167
H9	-0.745	1.432	-1.167

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4758	1.4758	2.2797	2.2797	3.1763	3.1763	2.7926	2.7926
O2	1.4758		2.2821	1.4546	2.3866	2.0548	3.1223	2.1167	3.1316
O3	1.4758	2.2821		2.3866	1.4546	3.1223	2.0548	3.1316	2.1167
C4	2.2797	1.4546	2.3866		1.5686	1.0889	2.2325	1.0926	2.2034
C5	2.2797	2.3866	1.4546	1.5686		2.2325	1.0889	2.2034	1.0926
H6	3.1763	2.0548	3.1223	1.0889	2.2325		2.4215	1.7912	2.9766
H7	3.1763	3.1223	2.0548	2.2325	1.0889	2.4215		2.9766	1.7912
H8	2.7926	2.1167	3.1316	1.0926	2.2034	1.7912	2.9766		2.3340
H9	2.7926	3.1316	2.1167	2.2034	1.0926	2.9766	1.7912	2.3340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.148	O1	O3	C5	102.148
O2	O1	O3	101.284	O2	C4	C5	104.197
O2	C4	H6	106.901	O2	C4	H8	111.609
O3	C5	C4	104.197	O3	C5	H7	106.901
O3	C5	H9	111.609	C4	C5	H7	113.056
C4	C5	H9	110.502	C5	C4	H6	113.056
C5	C4	H8	110.502	H6	C4	H8	110.392
H7	C5	H9	110.392

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

using model chemistry: mPW1PW91/3-21G*

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	-0.053
2	O	-0.258
3	O	-0.258
4	C	-0.217
5	C	-0.217
6	H	0.259
7	H	0.259
8	H	0.244
9	H	0.244

	x	y	z	Total
	0.314	3.889	0.000	3.901
CHELPG
AIM
ESP

	x	y	z
x	3.578	0.495	0.000
y	0.495	4.492	0.000
z	0.000	0.000	4.851

<r²>	89.851
(<r²>)^1/2	9.479

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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