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	hartrees
Energy at 0K	-302.563400
Energy at 298.15K	-302.570286
HF Energy	-302.563400
Nuclear repulsion energy	197.942524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	2977	42.92
2	A'	3215	2914	62.58
3	A'	1657	1502	0.28
4	A'	1497	1357	0.84
5	A'	1357	1230	4.18
6	A'	1204	1091	39.68
7	A'	1083	981	42.52
8	A'	1028	932	9.15
9	A'	931	844	0.55
10	A'	814	738	2.89
11	A'	427	387	4.22
12	A"	3263	2957	2.57
13	A"	3200	2900	30.95
14	A"	1639	1486	0.34
15	A"	1490	1350	1.08
16	A"	1353	1226	0.19
17	A"	1274	1155	0.57
18	A"	1191	1080	11.65
19	A"	1051	953	10.00
20	A"	821	744	10.24
21	A"	130	118	2.51

Atom	x (Å)	y (Å)	z (Å)
O1	-0.511	-1.049	0.000
O2	0.127	-0.480	1.074
O3	0.127	-0.480	-1.074
C4	0.127	0.890	0.768
C5	0.127	0.890	-0.768
H6	1.016	1.321	1.203
H7	1.016	1.321	-1.203
H8	-0.754	1.371	1.169
H9	-0.754	1.371	-1.169

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.3731	1.3731	2.1814	2.1814	3.0647	3.0647	2.6987	2.6987
O2	1.3731		2.1485	1.4036	2.2960	2.0117	3.0357	2.0521	3.0388
O3	1.3731	2.1485		2.2960	1.4036	3.0357	2.0117	3.0388	2.0521
C4	2.1814	1.4036	2.2960		1.5366	1.0786	2.2044	1.0812	2.1821
C5	2.1814	2.2960	1.4036	1.5366		2.2044	1.0786	2.1821	1.0812
H6	3.0647	2.0117	3.0357	1.0786	2.2044		2.4055	1.7711	2.9598
H7	3.0647	3.0357	2.0117	2.2044	1.0786	2.4055		2.9598	1.7711
H8	2.6987	2.0521	3.0388	1.0812	2.1821	1.7711	2.9598		2.3379
H9	2.6987	3.0388	2.0521	2.1821	1.0812	2.9598	1.7711	2.3379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	103.547	O1	O3	C5	103.547
O2	O1	O3	102.954	O2	C4	C5	102.590
O2	C4	H6	107.565	O2	C4	H8	110.682
O3	C5	C4	102.590	O3	C5	H7	107.565
O3	C5	H9	110.682	C4	C5	H7	113.754
C4	C5	H9	111.750	C5	C4	H6	113.754
C5	C4	H8	111.750	H6	C4	H8	110.175
H7	C5	H9	110.175

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

using model chemistry: HF/Def2TZVPP

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	-0.024
2	O	-0.210
3	O	-0.210
4	C	0.105
5	C	0.105
6	H	0.065
7	H	0.065
8	H	0.052
9	H	0.052

	x	y	z	Total
	0.268	3.612	0.000	3.622
CHELPG
AIM
ESP

	x	y	z
x	4.247	0.315	0.000
y	0.315	5.071	0.000
z	0.000	0.000	5.376

<r²>	83.904
(<r²>)^1/2	9.160

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

using model chemistry: HF/Def2TZVPP

States and conformations

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