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	hartrees
Energy at 0K	-303.923129
Energy at 298.15K	-303.929431
HF Energy	-303.923129
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	3023	43.40
2	A'	3002	2943	63.75
3	A'	1509	1480	0.61
4	A'	1320	1294	0.67
5	A'	1221	1197	0.63
6	A'	954	935	33.41
7	A'	912	894	5.50
8	A'	859	842	0.44
9	A'	845	829	1.17
10	A'	676	663	1.06
11	A'	405	397	4.34
12	A"	3067	3007	1.22
13	A"	2991	2932	35.10
14	A"	1494	1465	0.03
15	A"	1324	1298	2.37
16	A"	1201	1177	0.00
17	A"	1137	1115	0.00
18	A"	992	972	1.29
19	A"	723	708	16.26
20	A"	535	525	46.53
21	A"	105	103	6.56

Atom	x (Å)	y (Å)	z (Å)
O1	-0.587	-1.064	0.000
O2	0.146	-0.486	1.131
O3	0.146	-0.486	-1.131
C4	0.146	0.900	0.783
C5	0.146	0.900	-0.783
H6	1.056	1.327	1.224
H7	1.056	1.327	-1.224
H8	-0.747	1.415	1.170
H9	-0.747	1.415	-1.170

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4661	1.4661	2.2377	2.2377	3.1483	3.1483	2.7460	2.7460
O2	1.4661		2.2615	1.4292	2.3630	2.0303	3.1081	2.1010	3.1154
O3	1.4661	2.2615		2.3630	1.4292	3.1081	2.0303	3.1154	2.1010
C4	2.2377	1.4292	2.3630		1.5658	1.0976	2.2448	1.1011	2.2082
C5	2.2377	2.3630	1.4292	1.5658		2.2448	1.0976	2.2082	1.1011
H6	3.1483	2.0303	3.1081	1.0976	2.2448		2.4488	1.8059	2.9985
H7	3.1483	3.1081	2.0303	2.2448	1.0976	2.4488		2.9985	1.8059
H8	2.7460	2.1010	3.1154	1.1011	2.2082	1.8059	2.9985		2.3399
H9	2.7460	3.1154	2.1010	2.2082	1.1011	2.9985	1.8059	2.3399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.933	O1	O3	C5	101.933
O2	O1	O3	102.489	O2	C4	C5	103.483
O2	C4	H6	106.592	O2	C4	H8	111.811
O3	C5	C4	103.483	O3	C5	H7	106.592
O3	C5	H9	111.811	C4	C5	H7	113.732
C4	C5	H9	110.943	C5	C4	H6	113.732
C5	C4	H8	110.943	H6	C4	H8	110.065
H7	C5	H9	110.065

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

using model chemistry: B97D3/6-31G*

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	-0.068
2	O	-0.242
3	O	-0.242
4	C	-0.059
5	C	-0.059
6	H	0.175
7	H	0.175
8	H	0.161
9	H	0.161

	x	y	z	Total
	0.337	3.343	0.000	3.360
CHELPG
AIM
ESP

	x	y	z
x	4.142	0.396	0.000
y	0.396	5.103	0.000
z	0.000	0.000	5.346

<r²>	87.876
(<r²>)^1/2	9.374

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

using model chemistry: B97D3/6-31G*

States and conformations

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