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	hartrees
Energy at 0K	-304.001842
Energy at 298.15K	-304.008088
HF Energy	-304.001842
Nuclear repulsion energy	187.027374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3057	26.97
2	A'	3100	2982	25.82
3	A'	1546	1487	0.42
4	A'	1343	1292	0.06
5	A'	1222	1176	0.77
6	A'	961	925	2.44
7	A'	889	855	20.88
8	A'	879	845	0.95
9	A'	833	802	0.65
10	A'	651	626	1.54
11	A'	358	344	5.15
12	A"	3158	3038	0.17
13	A"	3091	2973	21.45
14	A"	1534	1476	0.96
15	A"	1361	1309	11.01
16	A"	1240	1192	0.38
17	A"	1141	1098	0.13
18	A"	945	909	5.80
19	A"	712	685	18.94
20	A"	640	616	17.52
21	A"	67	64	4.67

Atom	x (Å)	y (Å)	z (Å)
O1	-0.546	-1.114	0.000
O2	0.136	-0.487	1.137
O3	0.136	-0.487	-1.137
C4	0.136	0.926	0.785
C5	0.136	0.926	-0.785
H6	1.034	1.361	1.223
H7	1.034	1.361	-1.223
H8	-0.753	1.430	1.176
H9	-0.753	1.430	-1.176

	O1	O2	O3	C4	C5	H6	H7	H8	H9
O1		1.4662	1.4662	2.2894	2.2894	3.1803	3.1803	2.8097	2.8097
O2	1.4662		2.2736	1.4558	2.3856	2.0563	3.1288	2.1132	3.1322
O3	1.4662	2.2736		2.3856	1.4558	3.1288	2.0563	3.1322	2.1132
C4	2.2894	1.4558	2.3856		1.5708	1.0896	2.2426	1.0937	2.2112
C5	2.2894	2.3856	1.4558	1.5708		2.2426	1.0896	2.2112	1.0937
H6	3.1803	2.0563	3.1288	1.0896	2.2426		2.4459	1.7889	2.9917
H7	3.1803	3.1288	2.0563	2.2426	1.0896	2.4459		2.9917	1.7889
H8	2.8097	2.1132	3.1322	1.0937	2.2112	1.7889	2.9917		2.3510
H9	2.8097	3.1322	2.1132	2.2112	1.0937	2.9917	1.7889	2.3510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O2	C4	103.164	O1	O3	C5	103.164
O2	O1	O3	101.676	O2	C4	C5	103.967
O2	C4	H6	106.886	O2	C4	H8	111.169
O3	C5	C4	103.967	O3	C5	H7	106.886
O3	C5	H9	111.169	C4	C5	H7	113.674
C4	C5	H9	110.895	C5	C4	H6	113.674
C5	C4	H8	110.895	H6	C4	H8	110.040
H7	C5	H9	110.040

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

using model chemistry: B3LYP/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	-0.072
2	O	-0.273
3	O	-0.273
4	C	-0.048
5	C	-0.048
6	H	0.185
7	H	0.185
8	H	0.172
9	H	0.172

	x	y	z	Total
	0.322	4.267	0.000	4.279
CHELPG
AIM
ESP

	x	y	z
x	3.819	0.563	0.000
y	0.563	5.006	0.000
z	0.000	0.000	5.304

<r²>	91.281
(<r²>)^1/2	9.554

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

using model chemistry: B3LYP/6-31G

States and conformations

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