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	hartrees
Energy at 0K	-303.883834
Energy at 298.15K	-303.890170
HF Energy	-303.883834
Nuclear repulsion energy	188.881671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3066	21.03
2	A'	3132	2987	22.29
3	A'	1550	1478	0.89
4	A'	1355	1292	0.34
5	A'	1237	1179	0.77
6	A'	993	947	4.33
7	A'	922	879	20.79
8	A'	882	841	0.21
9	A'	861	821	0.81
10	A'	666	635	1.65
11	A'	368	351	5.30
12	A"	3196	3048	0.25
13	A"	3123	2979	19.02
14	A"	1536	1465	1.75
15	A"	1371	1307	12.95
16	A"	1248	1190	0.55
17	A"	1148	1095	0.14
18	A"	979	934	5.12
19	A"	722	688	24.97
20	A"	680	649	10.71
21	A"	74	70	4.65

Atom	x (Å)	y (Å)	z (Å)
O1	-0.552	-1.099	0.000
O2	0.137	-0.486	1.127
O3	0.137	-0.486	-1.127
C4	0.137	0.919	0.780
C5	0.137	0.919	-0.780
H6	1.035	1.352	1.214
H7	1.035	1.352	-1.214
H8	-0.749	1.421	1.171
H9	-0.749	1.421	-1.171

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4562	1.4562	2.2709	2.2709	3.1619	3.1619	2.7860	2.7860
O2	1.4562		2.2541	1.4479	2.3691	2.0474	3.1089	2.1038	3.1152
O3	1.4562	2.2541		2.3691	1.4479	3.1089	2.0474	3.1152	2.1038
C4	2.2709	1.4479	2.3691		1.5600	1.0869	2.2292	1.0908	2.2007
C5	2.2709	2.3691	1.4479	1.5600		2.2292	1.0869	2.2007	1.0908
H6	3.1619	2.0474	3.1089	1.0869	2.2292		2.4282	1.7856	2.9791
H7	3.1619	3.1089	2.0474	2.2292	1.0869	2.4282		2.9791	1.7856
H8	2.7860	2.1038	3.1152	1.0908	2.2007	1.7856	2.9791		2.3419
H9	2.7860	3.1152	2.1038	2.2007	1.0908	2.9791	1.7856	2.3419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.883	O1	O3	C5	102.883
O2	O1	O3	101.424	O2	C4	C5	103.868
O2	C4	H6	106.881	O2	C4	H8	111.151
O3	C5	C4	103.868	O3	C5	H7	106.881
O3	C5	H9	111.151	C4	C5	H7	113.543
C4	C5	H9	111.005	C5	C4	H6	113.543
C5	C4	H8	111.005	H6	C4	H8	110.166
H7	C5	H9	110.166

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

using model chemistry: B1B95/6-31G

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	-0.070
2	O	-0.279
3	O	-0.279
4	C	-0.092
5	C	-0.092
6	H	0.209
7	H	0.209
8	H	0.196
9	H	0.196

	x	y	z	Total
	0.327	4.322	0.000	4.334
CHELPG
AIM
ESP

	x	y	z
x	3.797	0.546	0.000
y	0.546	4.876	0.000
z	0.000	0.000	5.193

<r²>	89.762
(<r²>)^1/2	9.474

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

using model chemistry: B1B95/6-31G

States and conformations

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