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	hartrees
Energy at 0K	-303.981976
Energy at 298.15K	-303.988575
HF Energy	-303.981976
Nuclear repulsion energy	194.620287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3039	29.44
2	A'	3101	2961	45.39
3	A'	1546	1476	0.22
4	A'	1365	1303	0.35
5	A'	1262	1205	0.90
6	A'	1043	996	39.08
7	A'	974	930	10.17
8	A'	954	911	0.29
9	A'	874	834	0.48
10	A'	723	690	1.43
11	A'	418	399	4.45
12	A"	3166	3023	0.61
13	A"	3091	2951	26.70
14	A"	1528	1459	0.04
15	A"	1364	1302	2.83
16	A"	1242	1186	0.00
17	A"	1170	1118	0.00
18	A"	1066	1018	2.12
19	A"	778	743	46.16
20	A"	739	706	0.03
21	A"	120	114	4.25

Atom	x (Å)	y (Å)	z (Å)
O1	-0.561	-1.036	0.000
O2	0.139	-0.488	1.094
O3	0.139	-0.488	-1.094
C4	0.139	0.890	0.774
C5	0.139	0.890	-0.774
H6	1.043	1.313	1.212
H7	1.043	1.313	-1.212
H8	-0.745	1.396	1.172
H9	-0.745	1.396	-1.172

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4098	1.4098	2.1905	2.1905	3.0916	3.0916	2.7056	2.7056
O2	1.4098		2.1885	1.4153	2.3218	2.0187	3.0625	2.0831	3.0774
O3	1.4098	2.1885		2.3218	1.4153	3.0625	2.0187	3.0774	2.0831
C4	2.1905	1.4153	2.3218		1.5479	1.0898	2.2224	1.0939	2.1968
C5	2.1905	2.3218	1.4153	1.5479		2.2224	1.0898	2.1968	1.0939
H6	3.0916	2.0187	3.0625	1.0898	2.2224		2.4234	1.7910	2.9816
H7	3.0916	3.0625	2.0187	2.2224	1.0898	2.4234		2.9816	1.7910
H8	2.7056	2.0831	3.0774	1.0939	2.1968	1.7910	2.9816		2.3446
H9	2.7056	3.0774	2.0831	2.1968	1.0939	2.9816	1.7910	2.3446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	101.676	O1	O3	C5	101.676
O2	O1	O3	101.820	O2	C4	C5	103.079
O2	C4	H6	106.658	O2	C4	H8	111.589
O3	C5	C4	103.079	O3	C5	H7	106.658
O3	C5	H9	111.589	C4	C5	H7	113.683
C4	C5	H9	111.355	C5	C4	H6	113.683
C5	C4	H8	111.355	H6	C4	H8	110.202
H7	C5	H9	110.202

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	-0.065
2	O	-0.255
3	O	-0.255
4	C	-0.083
5	C	-0.083
6	H	0.192
7	H	0.192
8	H	0.178
9	H	0.178

	x	y	z	Total
	0.323	3.437	0.000	3.452
CHELPG
AIM
ESP

	x	y	z
x	4.001	0.359	0.000
y	0.359	4.761	0.000
z	0.000	0.000	5.033

<r²>	85.474
(<r²>)^1/2	9.245

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)