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	hartrees
Energy at 0K	-304.093307
Energy at 298.15K	-304.099921
HF Energy	-304.093307
Nuclear repulsion energy	194.571639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3025	26.00
2	A'	3079	2946	49.48
3	A'	1522	1456	0.31
4	A'	1352	1294	0.00
5	A'	1256	1202	1.63
6	A'	1029	985	34.42
7	A'	963	922	15.95
8	A'	949	908	0.21
9	A'	869	832	0.39
10	A'	733	701	2.05
11	A'	421	403	4.69
12	A"	3145	3009	0.72
13	A"	3068	2935	25.22
14	A"	1505	1440	1.02
15	A"	1354	1295	2.71
16	A"	1234	1181	0.01
17	A"	1162	1112	0.03
18	A"	1052	1006	1.54
19	A"	772	739	44.20
20	A"	738	706	3.25
21	A"	122	116	4.67

Atom	x (Å)	y (Å)	z (Å)
O1	-0.548	-1.045	0.000
O2	0.136	-0.486	1.096
O3	0.136	-0.486	-1.096
C4	0.136	0.893	0.774
C5	0.136	0.893	-0.774
H6	1.039	1.318	1.211
H7	1.039	1.318	-1.211
H8	-0.751	1.395	1.171
H9	-0.751	1.395	-1.171

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4075	1.4075	2.1959	2.1959	3.0926	3.0926	2.7135	2.7135
O2	1.4075		2.1926	1.4165	2.3244	2.0206	3.0649	2.0810	3.0766
O3	1.4075	2.1926		2.3244	1.4165	3.0649	2.0206	3.0766	2.0810
C4	2.1959	1.4165	2.3244		1.5490	1.0890	2.2221	1.0933	2.1961
C5	2.1959	2.3244	1.4165	1.5490		2.2221	1.0890	2.1961	1.0933
H6	3.0926	2.0206	3.0649	1.0890	2.2221		2.4222	1.7916	2.9804
H7	3.0926	3.0649	2.0206	2.2221	1.0890	2.4222		2.9804	1.7916
H8	2.7135	2.0810	3.0766	1.0933	2.1961	1.7916	2.9804		2.3420
H9	2.7135	3.0766	2.0810	2.1961	1.0933	2.9804	1.7916	2.3420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.080	O1	O3	C5	102.080
O2	O1	O3	102.319	O2	C4	C5	103.131
O2	C4	H6	106.779	O2	C4	H8	111.375
O3	C5	C4	103.131	O3	C5	H7	106.779
O3	C5	H9	111.375	C4	C5	H7	113.637
C4	C5	H9	111.266	C5	C4	H6	113.637
C5	C4	H8	111.266	H6	C4	H8	110.366
H7	C5	H9	110.366

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

using model chemistry: mPW1PW91/6-311G**

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	-0.073
2	O	-0.204
3	O	-0.204
4	C	-0.038
5	C	-0.038
6	H	0.144
7	H	0.144
8	H	0.135
9	H	0.135

	x	y	z	Total
	0.329	3.533	0.000	3.548
CHELPG
AIM
ESP

	x	y	z
x	4.081	0.345	0.000
y	0.345	4.982	0.000
z	0.000	0.000	5.269

<r²>	85.814
(<r²>)^1/2	9.264

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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