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	hartrees
Energy at 0K	-300.099456
Energy at 298.15K	-300.105964
HF Energy	-300.099456
Nuclear repulsion energy	189.236746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3056	2.09
2	A'	3347	2942	3.46
3	A'	1664	1462	0.09
4	A'	1408	1238	0.45
5	A'	1271	1117	2.81
6	A'	1179	1036	1.83
7	A'	1066	937	1.72
8	A'	1030	905	1.15
9	A'	905	795	0.22
10	A'	723	636	1.30
11	A'	400	351	3.36
12	A"	3469	3049	1.08
13	A"	3343	2938	1.66
14	A"	1649	1449	0.02
15	A"	1431	1258	5.06
16	A"	1309	1151	0.03
17	A"	1193	1049	0.70
18	A"	1122	986	14.29
19	A"	1034	909	5.33
20	A"	749	659	2.28
21	A"	163	143	2.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.556	-1.088	0.000
O2	0.138	-0.506	1.135
O3	0.138	-0.506	-1.135
C4	0.138	0.927	0.790
C5	0.138	0.927	-0.790
H6	1.051	1.376	1.223
H7	1.051	1.376	-1.223
H8	-0.756	1.458	1.182
H9	-0.756	1.458	-1.182

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4526	1.4526	2.2735	2.2735	3.1865	3.1865	2.8145	2.8145
O2	1.4526		2.2704	1.4738	2.4000	2.0938	3.1521	2.1582	3.1661
O3	1.4526	2.2704		2.4000	1.4738	3.1521	2.0938	3.1661	2.1582
C4	2.2735	1.4738	2.4000		1.5803	1.1058	2.2555	1.1109	2.2291
C5	2.2735	2.4000	1.4738	1.5803		2.2555	1.1058	2.2291	1.1109
H6	3.1865	2.0938	3.1521	1.1058	2.2555		2.4455	1.8091	3.0088
H7	3.1865	3.1521	2.0938	2.2555	1.1058	2.4455		3.0088	1.8091
H8	2.8145	2.1582	3.1661	1.1109	2.2291	1.8091	3.0088		2.3635
H9	2.8145	3.1661	2.1582	2.2291	1.1109	3.0088	1.8091	2.3635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.946	O1	O3	C5	101.946
O2	O1	O3	102.790	O2	C4	C5	103.539
O2	C4	H6	107.660	O2	C4	H8	112.473
O3	C5	C4	103.539	O3	C5	H7	107.660
O3	C5	H9	112.473	C4	C5	H7	113.030
C4	C5	H9	110.643	C5	C4	H6	113.030
C5	C4	H8	110.643	H6	C4	H8	109.402
H7	C5	H9	109.402

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

using model chemistry: mPW1PW91/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	-0.026
2	O	-0.100
3	O	-0.100
4	C	-0.074
5	C	-0.074
6	H	0.098
7	H	0.098
8	H	0.089
9	H	0.089

	x	y	z	Total
	0.164	2.528	0.000	2.534
CHELPG
AIM
ESP

	x	y	z
x	2.001	0.371	0.000
y	0.371	2.927	0.000
z	0.000	0.000	2.998

<r²>	88.062
(<r²>)^1/2	9.384

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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