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	hartrees
Energy at 0K	-304.056779
Energy at 298.15K	-304.063341
HF Energy	-304.056779
Nuclear repulsion energy	193.849556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3025	26.12
2	A'	3059	2946	50.52
3	A'	1512	1456	0.30
4	A'	1341	1291	0.00
5	A'	1246	1200	1.47
6	A'	1009	971	33.50
7	A'	949	914	12.83
8	A'	930	895	1.38
9	A'	864	832	0.40
10	A'	721	695	1.89
11	A'	417	402	4.69
12	A"	3124	3009	0.72
13	A"	3048	2936	25.57
14	A"	1496	1441	0.96
15	A"	1344	1294	2.82
16	A"	1224	1179	0.02
17	A"	1154	1111	0.03
18	A"	1035	997	1.32
19	A"	754	726	30.50
20	A"	705	679	19.72
21	A"	120	115	4.95

Atom	x (Å)	y (Å)	z (Å)
O1	-0.548	-1.049	0.000
O2	0.136	-0.487	1.101
O3	0.136	-0.487	-1.101
C4	0.136	0.895	0.776
C5	0.136	0.895	-0.776
H6	1.040	1.321	1.214
H7	1.040	1.321	-1.214
H8	-0.752	1.399	1.173
H9	-0.752	1.399	-1.173

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4128	1.4128	2.2027	2.2027	3.1003	3.1003	2.7224	2.7224
O2	1.4128		2.2015	1.4196	2.3309	2.0241	3.0725	2.0856	3.0842
O3	1.4128	2.2015		2.3309	1.4196	3.0725	2.0241	3.0842	2.0856
C4	2.2027	1.4196	2.3309		1.5526	1.0904	2.2265	1.0948	2.1999
C5	2.2027	2.3309	1.4196	1.5526		2.2265	1.0904	2.1999	1.0948
H6	3.1003	2.0241	3.0725	1.0904	2.2265		2.4271	1.7934	2.9846
H7	3.1003	3.0725	2.0241	2.2265	1.0904	2.4271		2.9846	1.7934
H8	2.7224	2.0856	3.0842	1.0948	2.1999	1.7934	2.9846		2.3451
H9	2.7224	3.0842	2.0856	2.1999	1.0948	2.9846	1.7934	2.3451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	102.099	O1	O3	C5	102.099
O2	O1	O3	102.358	O2	C4	C5	103.212
O2	C4	H6	106.763	O2	C4	H8	111.428
O3	C5	C4	103.212	O3	C5	H7	106.763
O3	C5	H9	111.428	C4	C5	H7	113.642
C4	C5	H9	111.220	C5	C4	H6	113.642
C5	C4	H8	111.220	H6	C4	H8	110.303
H7	C5	H9	110.303

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

using model chemistry: B3PW91/6-311G**

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	-0.074
2	O	-0.204
3	O	-0.204
4	C	-0.038
5	C	-0.038
6	H	0.144
7	H	0.144
8	H	0.134
9	H	0.134

	x	y	z	Total
	0.333	3.536	0.000	3.552
CHELPG
AIM
ESP

	x	y	z
x	4.111	0.354	0.000
y	0.354	5.046	0.000
z	0.000	0.000	5.336

<r²>	86.302
(<r²>)^1/2	9.290

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

using model chemistry: B3PW91/6-311G**

States and conformations

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