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	hartrees
Energy at 0K	-304.003656
Energy at 298.15K	-304.010245
HF Energy	-304.003656
Nuclear repulsion energy	194.650801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3046	23.77
2	A'	3079	2959	47.06
3	A'	1492	1435	0.13
4	A'	1336	1284	0.20
5	A'	1240	1191	1.82
6	A'	1038	998	38.46
7	A'	967	929	11.61
8	A'	944	907	1.12
9	A'	859	826	0.37
10	A'	724	696	1.75
11	A'	416	400	4.35
12	A"	3153	3030	0.63
13	A"	3067	2948	26.81
14	A"	1475	1417	0.42
15	A"	1334	1283	1.23
16	A"	1216	1169	0.01
17	A"	1149	1105	0.02
18	A"	1057	1016	1.47
19	A"	766	736	41.31
20	A"	731	703	3.61
21	A"	122	117	4.31

Atom	x (Å)	y (Å)	z (Å)
O1	-0.558	-1.037	0.000
O2	0.138	-0.488	1.094
O3	0.138	-0.488	-1.094
C4	0.138	0.890	0.773
C5	0.138	0.890	-0.773
H6	1.048	1.314	1.210
H7	1.048	1.314	-1.210
H8	-0.751	1.400	1.172
H9	-0.751	1.400	-1.172

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4075	1.4075	2.1890	2.1890	3.0935	3.0935	2.7104	2.7104
O2	1.4075		2.1872	1.4145	2.3198	2.0222	3.0634	2.0879	3.0801
O3	1.4075	2.1872		2.3198	1.4145	3.0634	2.0222	3.0801	2.0879
C4	2.1890	1.4145	2.3198		1.5456	1.0954	2.2229	1.0999	2.1984
C5	2.1890	2.3198	1.4145	1.5456		2.2229	1.0954	2.1984	1.0999
H6	3.0935	2.0222	3.0634	1.0954	2.2229		2.4209	1.8015	2.9867
H7	3.0935	3.0634	2.0222	2.2229	1.0954	2.4209		2.9867	1.8015
H8	2.7104	2.0879	3.0801	1.0999	2.1984	1.8015	2.9867		2.3443
H9	2.7104	3.0801	2.0879	2.1984	1.0999	2.9867	1.8015	2.3443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.732	O1	O3	C5	101.732
O2	O1	O3	101.968	O2	C4	C5	103.110
O2	C4	H6	106.661	O2	C4	H8	111.663
O3	C5	C4	103.110	O3	C5	H7	106.661
O3	C5	H9	111.663	C4	C5	H7	113.550
C4	C5	H9	111.291	C5	C4	H6	113.550
C5	C4	H8	111.291	H6	C4	H8	110.292
H7	C5	H9	110.292

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

using model chemistry: B1B95/cc-pVDZ

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	-0.062
2	O	-0.185
3	O	-0.185
4	C	0.120
5	C	0.120
6	H	0.054
7	H	0.054
8	H	0.042
9	H	0.042

	x	y	z	Total
	0.333	3.310	0.000	3.327
CHELPG
AIM
ESP

	x	y	z
x	4.006	0.360	0.000
y	0.360	4.819	0.000
z	0.000	0.000	5.148

<r²>	85.558
(<r²>)^1/2	9.250

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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