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	hartrees
Energy at 0K	-303.997752
Energy at 298.15K	-304.004347
HF Energy	-303.997752
Nuclear repulsion energy	194.513700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3040	21.62
2	A'	3095	2961	48.33
3	A'	1524	1458	0.19
4	A'	1353	1294	0.01
5	A'	1250	1196	1.64
6	A'	1033	988	37.41
7	A'	969	927	12.37
8	A'	950	908	0.56
9	A'	869	831	0.24
10	A'	721	690	1.32
11	A'	420	402	4.67
12	A"	3162	3025	0.38
13	A"	3086	2952	21.62
14	A"	1507	1441	0.97
15	A"	1354	1295	2.01
16	A"	1230	1177	0.02
17	A"	1160	1109	0.01
18	A"	1056	1010	1.53
19	A"	775	742	51.09
20	A"	736	704	0.00
21	A"	122	117	4.37

Atom	x (Å)	y (Å)	z (Å)
O1	-0.558	-1.041	0.000
O2	0.138	-0.488	1.093
O3	0.138	-0.488	-1.093
C4	0.138	0.893	0.774
C5	0.138	0.893	-0.774
H6	1.043	1.315	1.210
H7	1.043	1.315	-1.210
H8	-0.747	1.393	1.174
H9	-0.747	1.393	-1.174

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4093	1.4093	2.1962	2.1962	3.0949	3.0949	2.7094	2.7094
O2	1.4093		2.1867	1.4172	2.3221	2.0205	3.0619	2.0807	3.0766
O3	1.4093	2.1867		2.3221	1.4172	3.0619	2.0205	3.0766	2.0807
C4	2.1962	1.4172	2.3221		1.5474	1.0894	2.2209	1.0934	2.1977
C5	2.1962	2.3221	1.4172	1.5474		2.2209	1.0894	2.1977	1.0934
H6	3.0949	2.0205	3.0619	1.0894	2.2209		2.4206	1.7921	2.9828
H7	3.0949	3.0619	2.0205	2.2209	1.0894	2.4206		2.9828	1.7921
H8	2.7094	2.0807	3.0766	1.0934	2.1977	1.7921	2.9828		2.3487
H9	2.7094	3.0766	2.0807	2.1977	1.0934	2.9828	1.7921	2.3487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.977	O1	O3	C5	101.977
O2	O1	O3	101.758	O2	C4	C5	103.034
O2	C4	H6	106.701	O2	C4	H8	111.298
O3	C5	C4	103.034	O3	C5	H7	106.701
O3	C5	H9	111.298	C4	C5	H7	113.623
C4	C5	H9	111.496	C5	C4	H6	113.623
C5	C4	H8	111.496	H6	C4	H8	110.377
H7	C5	H9	110.377

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

using model chemistry: B1B95/6-31+G**

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	-0.004
2	O	-0.193
3	O	-0.193
4	C	-0.144
5	C	-0.144
6	H	0.175
7	H	0.175
8	H	0.164
9	H	0.164

	x	y	z	Total
	0.336	3.665	0.000	3.680
CHELPG
AIM
ESP

	x	y	z
x	4.682	0.298	0.000
y	0.298	5.513	0.000
z	0.000	0.000	5.786

<r²>	85.950
(<r²>)^1/2	9.271

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

using model chemistry: B1B95/6-31+G**

States and conformations

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