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	hartrees
Energy at 0K	-304.105194
Energy at 298.15K	-304.111866
HF Energy	-304.105194
Nuclear repulsion energy	194.539039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3027	23.86
2	A'	3088	2949	48.29
3	A'	1538	1469	0.25
4	A'	1370	1308	0.00
5	A'	1266	1209	0.96
6	A'	1034	988	31.55
7	A'	976	933	19.95
8	A'	957	914	2.46
9	A'	887	847	0.40
10	A'	735	702	1.98
11	A'	423	404	4.75
12	A"	3154	3012	0.68
13	A"	3078	2940	22.49
14	A"	1520	1452	1.22
15	A"	1367	1306	2.05
16	A"	1241	1185	0.00
17	A"	1177	1124	0.01
18	A"	1052	1005	2.05
19	A"	807	771	45.17
20	A"	747	713	1.14
21	A"	136	130	4.38

Atom	x (Å)	y (Å)	z (Å)
O1	-0.547	-1.048	0.000
O2	0.136	-0.486	1.095
O3	0.136	-0.486	-1.095
C4	0.136	0.895	0.775
C5	0.136	0.895	-0.775
H6	1.038	1.322	1.209
H7	1.038	1.322	-1.209
H8	-0.751	1.395	1.172
H9	-0.751	1.395	-1.172

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4077	1.4077	2.2003	2.2003	3.0970	3.0970	2.7177	2.7177
O2	1.4077		2.1906	1.4177	2.3248	2.0240	3.0651	2.0814	3.0769
O3	1.4077	2.1906		2.3248	1.4177	3.0651	2.0240	3.0769	2.0814
C4	2.2003	1.4177	2.3248		1.5497	1.0884	2.2211	1.0927	2.1970
C5	2.2003	2.3248	1.4177	1.5497		2.2211	1.0884	2.1970	1.0927
H6	3.0970	2.0240	3.0651	1.0884	2.2211		2.4188	1.7900	2.9790
H7	3.0970	3.0651	2.0240	2.2211	1.0884	2.4188		2.9790	1.7900
H8	2.7177	2.0814	3.0769	1.0927	2.1970	1.7900	2.9790		2.3441
H9	2.7177	3.0769	2.0814	2.1970	1.0927	2.9790	1.7900	2.3441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.293	O1	O3	C5	102.293
O2	O1	O3	102.172	O2	C4	C5	103.062
O2	C4	H6	106.989	O2	C4	H8	111.358
O3	C5	C4	103.062	O3	C5	H7	106.989
O3	C5	H9	111.358	C4	C5	H7	113.531
C4	C5	H9	111.315	C5	C4	H6	113.531
C5	C4	H8	111.315	H6	C4	H8	110.307
H7	C5	H9	110.307

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

using model chemistry: wB97X-D/TZVP

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	-0.023
2	O	-0.140
3	O	-0.140
4	C	-0.114
5	C	-0.114
6	H	0.139
7	H	0.139
8	H	0.127
9	H	0.127

	x	y	z	Total
	0.322	3.651	0.000	3.665
CHELPG
AIM
ESP

	x	y	z
x	4.466	0.311	0.000
y	0.311	5.300	0.000
z	0.000	0.000	5.572

<r²>	85.939
(<r²>)^1/2	9.270

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

using model chemistry: wB97X-D/TZVP

States and conformations

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