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	hartrees
Energy at 0K	-299.878770
Energy at 298.15K	-299.885277
HF Energy	-299.878770
Nuclear repulsion energy	189.303662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3071	2.15
2	A'	3346	2955	3.67
3	A'	1662	1468	0.10
4	A'	1407	1242	0.43
5	A'	1270	1122	2.75
6	A'	1177	1039	1.84
7	A'	1066	941	1.76
8	A'	1031	910	1.18
9	A'	904	798	0.23
10	A'	724	640	1.28
11	A'	402	355	3.35
12	A"	3470	3064	1.07
13	A"	3343	2952	1.77
14	A"	1648	1455	0.02
15	A"	1430	1263	5.08
16	A"	1308	1155	0.03
17	A"	1192	1052	0.56
18	A"	1119	988	14.05
19	A"	1032	911	6.21
20	A"	750	663	2.26
21	A"	161	143	2.12

Atom	x (Å)	y (Å)	z (Å)
O1	-0.557	-1.087	0.000
O2	0.138	-0.506	1.135
O3	0.138	-0.506	-1.135
C4	0.138	0.927	0.790
C5	0.138	0.927	-0.790
H6	1.052	1.376	1.223
H7	1.052	1.376	-1.223
H8	-0.756	1.459	1.181
H9	-0.756	1.459	-1.181

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4522	1.4522	2.2726	2.2726	3.1862	3.1862	2.8141	2.8141
O2	1.4522		2.2696	1.4739	2.3996	2.0942	3.1520	2.1592	3.1661
O3	1.4522	2.2696		2.3996	1.4739	3.1520	2.0942	3.1661	2.1592
C4	2.2726	1.4739	2.3996		1.5800	1.1062	2.2554	1.1113	2.2289
C5	2.2726	2.3996	1.4739	1.5800		2.2554	1.1062	2.2289	1.1113
H6	3.1862	2.0942	3.1520	1.1062	2.2554		2.4451	1.8097	3.0087
H7	3.1862	3.1520	2.0942	2.2554	1.1062	2.4451		3.0087	1.8097
H8	2.8141	2.1592	3.1661	1.1113	2.2289	1.8097	3.0087		2.3626
H9	2.8141	3.1661	2.1592	2.2289	1.1113	3.0087	1.8097	2.3626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.917	O1	O3	C5	101.917
O2	O1	O3	102.789	O2	C4	C5	103.529
O2	C4	H6	107.667	O2	C4	H8	112.520
O3	C5	C4	103.529	O3	C5	H7	107.667
O3	C5	H9	112.520	C4	C5	H7	113.020
C4	C5	H9	110.616	C5	C4	H6	113.020
C5	C4	H8	110.616	H6	C4	H8	109.397
H7	C5	H9	109.397

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.025
2	O	-0.099
3	O	-0.099
4	C	-0.075
5	C	-0.075
6	H	0.098
7	H	0.098
8	H	0.089
9	H	0.089

	x	y	z	Total
	0.162	2.511	0.000	2.516
CHELPG
AIM
ESP

	x	y	z
x	1.998	0.370	0.000
y	0.370	2.922	0.000
z	0.000	0.000	2.991

<r²>	88.009
(<r²>)^1/2	9.381

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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