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	hartrees
Energy at 0K	-303.978403
Energy at 298.15K	-303.984949
HF Energy	-303.978403
Nuclear repulsion energy	193.612991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3022	31.65
2	A'	3078	2945	48.92
3	A'	1540	1474	0.23
4	A'	1357	1298	0.32
5	A'	1254	1200	0.72
6	A'	1023	979	35.93
7	A'	961	919	9.75
8	A'	939	898	0.90
9	A'	873	835	0.46
10	A'	719	688	1.35
11	A'	415	397	4.51
12	A"	3143	3007	0.69
13	A"	3068	2935	28.10
14	A"	1523	1457	0.05
15	A"	1358	1300	3.24
16	A"	1235	1182	0.00
17	A"	1166	1115	0.01
18	A"	1049	1003	1.99
19	A"	757	724	34.91
20	A"	718	687	14.73
21	A"	118	113	4.66

Atom	x (Å)	y (Å)	z (Å)
O1	-0.552	-1.049	0.000
O2	0.137	-0.488	1.102
O3	0.137	-0.488	-1.102
C4	0.137	0.895	0.777
C5	0.137	0.895	-0.777
H6	1.042	1.321	1.217
H7	1.042	1.321	-1.217
H8	-0.750	1.404	1.175
H9	-0.750	1.404	-1.175

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4160	1.4160	2.2046	2.2046	3.1047	3.1047	2.7275	2.7275
O2	1.4160		2.2047	1.4206	2.3336	2.0254	3.0774	2.0906	3.0904
O3	1.4160	2.2047		2.3336	1.4206	3.0774	2.0254	3.0904	2.0906
C4	2.2046	1.4206	2.3336		1.5547	1.0928	2.2315	1.0970	2.2036
C5	2.2046	2.3336	1.4206	1.5547		2.2315	1.0928	2.2036	1.0970
H6	3.1047	2.0254	3.0774	1.0928	2.2315		2.4348	1.7948	2.9902
H7	3.1047	3.0774	2.0254	2.2315	1.0928	2.4348		2.9902	1.7948
H8	2.7275	2.0906	3.0904	1.0970	2.2036	1.7948	2.9902		2.3493
H9	2.7275	3.0904	2.0906	2.2036	1.0970	2.9902	1.7948	2.3493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.010	O1	O3	C5	102.010
O2	O1	O3	102.251	O2	C4	C5	103.225
O2	C4	H6	106.657	O2	C4	H8	111.637
O3	C5	C4	103.225	O3	C5	H7	106.657
O3	C5	H9	111.637	C4	C5	H7	113.747
C4	C5	H9	111.233	C5	C4	H6	113.747
C5	C4	H8	111.233	H6	C4	H8	110.092
H7	C5	H9	110.092

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

using model chemistry: B3PW91/6-31G*

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	-0.065
2	O	-0.251
3	O	-0.251
4	C	-0.095
5	C	-0.095
6	H	0.196
7	H	0.196
8	H	0.182
9	H	0.182

	x	y	z	Total
	0.323	3.450	0.000	3.465
CHELPG
AIM
ESP

	x	y	z
x	4.024	0.361	0.000
y	0.361	4.845	0.000
z	0.000	0.000	5.096

<r²>	86.227
(<r²>)^1/2	9.286

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

using model chemistry: B3PW91/6-31G*

States and conformations

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