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	hartrees
Energy at 0K	-302.370818
Energy at 298.15K	-302.377452
HF Energy	-302.370818
Nuclear repulsion energy	191.806308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3050	40.27
2	A'	3310	2980	53.34
3	A'	1674	1507	0.50
4	A'	1484	1336	0.24
5	A'	1332	1199	1.23
6	A'	1133	1020	39.00
7	A'	1025	923	2.04
8	A'	979	881	37.13
9	A'	940	846	0.73
10	A'	758	682	3.81
11	A'	349	315	5.94
12	A"	3369	3034	0.01
13	A"	3296	2968	33.55
14	A"	1660	1495	2.42
15	A"	1490	1342	13.42
16	A"	1359	1223	0.12
17	A"	1256	1131	0.01
18	A"	1123	1011	14.83
19	A"	965	869	4.76
20	A"	793	714	6.98
21	A"	84	76	2.95

Atom	x (Å)	y (Å)	z (Å)
O1	-0.492	-1.130	0.000
O2	0.123	-0.479	1.110
O3	0.123	-0.479	-1.110
C4	0.123	0.929	0.779
C5	0.123	0.929	-0.779
H6	1.003	1.368	1.215
H7	1.003	1.368	-1.215
H8	-0.760	1.407	1.173
H9	-0.760	1.407	-1.173

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4259	1.4259	2.2852	2.2852	3.1543	3.1543	2.8072	2.8072
O2	1.4259		2.2196	1.4458	2.3559	2.0485	3.0970	2.0829	3.0897
O3	1.4259	2.2196		2.3559	1.4458	3.0970	2.0485	3.0897	2.0829
C4	2.2852	1.4458	2.3559		1.5588	1.0759	2.2240	1.0785	2.1956
C5	2.2852	2.3559	1.4458	1.5588		2.2240	1.0759	2.1956	1.0785
H6	3.1543	2.0485	3.0970	1.0759	2.2240		2.4305	1.7641	2.9690
H7	3.1543	3.0970	2.0485	2.2240	1.0759	2.4305		2.9690	1.7641
H8	2.8072	2.0829	3.0897	1.0785	2.1956	1.7641	2.9690		2.3464
H9	2.8072	3.0897	2.0829	2.1956	1.0785	2.9690	1.7641	2.3464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	105.455	O1	O3	C5	105.455
O2	O1	O3	102.215	O2	C4	C5	103.211
O2	C4	H6	107.751	O2	C4	H8	110.356
O3	C5	C4	103.211	O3	C5	H7	107.751
O3	C5	H9	110.356	C4	C5	H7	113.900
C4	C5	H9	111.416	C5	C4	H6	113.900
C5	C4	H8	111.416	H6	C4	H8	109.937
H7	C5	H9	109.937

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

using model chemistry: HF/SDD

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	-0.047
2	O	-0.261
3	O	-0.261
4	C	-0.137
5	C	-0.137
6	H	0.217
7	H	0.217
8	H	0.204
9	H	0.204

	x	y	z	Total
	0.253	5.001	0.000	5.008
CHELPG
AIM
ESP

	x	y	z
x	3.441	0.530	0.000
y	0.530	4.594	0.000
z	0.000	0.000	5.149

<r²>	88.666
(<r²>)^1/2	9.416

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

using model chemistry: HF/SDD

States and conformations

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