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	hartrees
Energy at 0K	-300.031577
Energy at 298.15K	-300.037812
HF Energy	-300.031577
Nuclear repulsion energy	184.864718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3058	7.74
2	A'	3171	2934	9.74
3	A'	1598	1478	0.15
4	A'	1321	1222	0.04
5	A'	1200	1110	2.53
6	A'	1055	976	0.67
7	A'	954	883	0.82
8	A'	931	862	0.89
9	A'	862	797	0.12
10	A'	653	604	0.60
11	A'	385	356	2.69
12	A"	3296	3049	0.70
13	A"	3169	2932	6.06
14	A"	1586	1467	0.40
15	A"	1350	1249	3.71
16	A"	1241	1148	0.06
17	A"	1121	1037	0.06
18	A"	976	903	3.76
19	A"	890	824	28.18
20	A"	693	641	1.76
21	A"	156	144	2.23

Atom	x (Å)	y (Å)	z (Å)
O1	-0.554	-1.094	0.000
O2	0.138	-0.501	1.138
O3	0.138	-0.501	-1.138
C4	0.138	0.928	0.794
C5	0.138	0.928	-0.794
H6	1.049	1.371	1.233
H7	1.049	1.371	-1.233
H8	-0.759	1.447	1.191
H9	-0.759	1.447	-1.191

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4578	1.4578	2.2798	2.2798	3.1889	3.1889	2.8135	2.8135
O2	1.4578		2.2754	1.4696	2.4026	2.0842	3.1553	2.1450	3.1654
O3	1.4578	2.2754		2.4026	1.4696	3.1553	2.0842	3.1654	2.1450
C4	2.2798	1.4696	2.4026		1.5878	1.1046	2.2663	1.1097	2.2389
C5	2.2798	2.4026	1.4696	1.5878		2.2663	1.1046	2.2389	1.1097
H6	3.1889	2.0842	3.1553	1.1046	2.2663		2.4664	1.8106	3.0252
H7	3.1889	3.1553	2.0842	2.2663	1.1046	2.4664		3.0252	1.8106
H8	2.8135	2.1450	3.1654	1.1097	2.2389	1.8106	3.0252		2.3813
H9	2.8135	3.1654	2.1450	2.2389	1.1097	3.0252	1.8106	2.3813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.300	O1	O3	C5	102.300
O2	O1	O3	102.594	O2	C4	C5	103.529
O2	C4	H6	107.275	O2	C4	H8	111.776
O3	C5	C4	103.529	O3	C5	H7	107.275
O3	C5	H9	111.776	C4	C5	H7	113.436
C4	C5	H9	110.950	C5	C4	H6	113.436
C5	C4	H8	110.950	H6	C4	H8	109.712
H7	C5	H9	109.712

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

using model chemistry: BLYP/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	-0.023
2	O	-0.086
3	O	-0.086
4	C	-0.070
5	C	-0.070
6	H	0.088
7	H	0.088
8	H	0.080
9	H	0.080

	x	y	z	Total
	0.149	2.278	0.000	2.283
CHELPG
AIM
ESP

	x	y	z
x	2.128	0.411	0.000
y	0.411	3.195	0.000
z	0.000	0.000	3.299

<r²>	91.248
(<r²>)^1/2	9.552

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

using model chemistry: BLYP/STO-3G

States and conformations

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