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	hartrees
Energy at 0K	-302.463080
Energy at 298.15K	-302.469972
HF Energy	-302.463080
Nuclear repulsion energy	197.870821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	2980	44.62
2	A'	3220	2916	52.38
3	A'	1655	1498	0.49
4	A'	1497	1356	1.32
5	A'	1358	1229	3.40
6	A'	1204	1090	38.59
7	A'	1086	984	39.62
8	A'	1029	932	6.91
9	A'	929	841	0.61
10	A'	817	739	2.70
11	A'	429	388	4.00
12	A"	3270	2961	1.77
13	A"	3205	2902	35.83
14	A"	1636	1482	0.01
15	A"	1488	1347	1.38
16	A"	1351	1224	0.18
17	A"	1273	1153	0.47
18	A"	1192	1080	11.43
19	A"	1052	953	8.49
20	A"	822	745	10.50
21	A"	133	121	2.44

Atom	x (Å)	y (Å)	z (Å)
O1	-0.519	-1.042	0.000
O2	0.129	-0.482	1.073
O3	0.129	-0.482	-1.073
C4	0.129	0.889	0.770
C5	0.129	0.889	-0.770
H6	1.021	1.318	1.205
H7	1.021	1.318	-1.205
H8	-0.753	1.372	1.171
H9	-0.753	1.372	-1.171

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.3733	1.3733	2.1776	2.1776	3.0652	3.0652	2.6938	2.6938
O2	1.3733		2.1459	1.4039	2.2966	2.0131	3.0373	2.0560	3.0422
O3	1.3733	2.1459		2.2966	1.4039	3.0373	2.0131	3.0422	2.0560
C4	2.1776	1.4039	2.2966		1.5393	1.0810	2.2088	1.0836	2.1864
C5	2.1776	2.2966	1.4039	1.5393		2.2088	1.0810	2.1864	1.0836
H6	3.0652	2.0131	3.0373	1.0810	2.2088		2.4105	1.7750	2.9662
H7	3.0652	3.0373	2.0131	2.2088	1.0810	2.4105		2.9662	1.7750
H8	2.6938	2.0560	3.0422	1.0836	2.1864	1.7750	2.9662		2.3429
H9	2.6938	3.0422	2.0560	2.1864	1.0836	2.9662	1.7750	2.3429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	103.267	O1	O3	C5	103.267
O2	O1	O3	102.760	O2	C4	C5	102.477
O2	C4	H6	107.501	O2	C4	H8	110.829
O3	C5	C4	102.477	O3	C5	H7	107.501
O3	C5	H9	110.829	C4	C5	H7	113.765
C4	C5	H9	111.767	C5	C4	H6	113.765
C5	C4	H8	111.767	H6	C4	H8	110.174
H7	C5	H9	110.174

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

using model chemistry: HF/6-31G(2df,p)

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	-0.102
2	O	-0.232
3	O	-0.232
4	C	-0.020
5	C	-0.020
6	H	0.159
7	H	0.159
8	H	0.144
9	H	0.144

	x	y	z	Total
	0.288	3.573	0.000	3.584
CHELPG
AIM
ESP

	x	y	z
x	4.029	0.314	0.000
y	0.314	4.671	0.000
z	0.000	0.000	5.001

<r²>	83.774
(<r²>)^1/2	9.153

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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