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	hartrees
Energy at 0K	-304.038115
Energy at 298.15K	-304.044411
HF Energy	-304.038115
Nuclear repulsion energy	191.139781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3031	32.29
2	A'	2995	2952	62.27
3	A'	1484	1463	0.26
4	A'	1308	1289	0.03
5	A'	1211	1194	0.56
6	A'	929	916	26.39
7	A'	900	887	12.67
8	A'	853	841	0.45
9	A'	832	820	1.30
10	A'	670	660	1.15
11	A'	405	399	4.65
12	A"	3058	3014	0.93
13	A"	2985	2942	28.62
14	A"	1470	1449	0.49
15	A"	1314	1295	1.88
16	A"	1185	1168	0.00
17	A"	1130	1113	0.01
18	A"	969	956	0.69
19	A"	714	704	15.81
20	A"	519	511	50.69
21	A"	105	104	7.07

Atom	x (Å)	y (Å)	z (Å)
O1	-0.582	-1.069	0.000
O2	0.145	-0.484	1.132
O3	0.145	-0.484	-1.132
C4	0.145	0.902	0.781
C5	0.145	0.902	-0.781
H6	1.053	1.329	1.216
H7	1.053	1.329	-1.216
H8	-0.747	1.412	1.167
H9	-0.747	1.412	-1.167

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4671	1.4671	2.2417	2.2417	3.1473	3.1473	2.7472	2.7472
O2	1.4671		2.2642	1.4304	2.3626	2.0299	3.1029	2.0958	3.1110
O3	1.4671	2.2642		2.3626	1.4304	3.1029	2.0299	3.1110	2.0958
C4	2.2417	1.4304	2.3626		1.5616	1.0940	2.2350	1.0972	2.2022
C5	2.2417	2.3626	1.4304	1.5616		2.2350	1.0940	2.2022	1.0972
H6	3.1473	2.0299	3.1029	1.0940	2.2350		2.4325	1.8022	2.9878
H7	3.1473	3.1029	2.0299	2.2350	1.0940	2.4325		2.9878	1.8022
H8	2.7472	2.0958	3.1110	1.0972	2.2022	1.8022	2.9878		2.3346
H9	2.7472	3.1110	2.0958	2.2022	1.0972	2.9878	1.8022	2.3346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.360	O1	O3	C5	101.360
O2	O1	O3	101.006	O2	C4	C5	104.217
O2	C4	H6	106.284	O2	C4	H8	111.346
O3	C5	C4	104.217	O3	C5	H7	106.284
O3	C5	H9	111.346	C4	C5	H7	113.453
C4	C5	H9	110.626	C5	C4	H6	113.453
C5	C4	H8	110.626	H6	C4	H8	110.673
H7	C5	H9	110.673

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

using model chemistry: B97D3/TZVP

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	-0.041
2	O	-0.132
3	O	-0.132
4	C	-0.090
5	C	-0.090
6	H	0.128
7	H	0.128
8	H	0.114
9	H	0.114

	x	y	z	Total
	0.357	3.556	0.000	3.574
CHELPG
AIM
ESP

	x	y	z
x	4.688	0.362	0.000
y	0.362	5.763	0.000
z	0.000	0.000	6.025

<r²>	88.279
(<r²>)^1/2	9.396

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

using model chemistry: B97D3/TZVP

States and conformations

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