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	hartrees
Energy at 0K	-228.743149
Energy at 298.15K	-228.748738
Nuclear repulsion energy	129.842987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2924	2882	0.00
2	A_g	1562	1539	0.00
3	A_g	1098	1082	0.00
4	A_g	851	839	0.00
5	A_u	1086	1070	0.00
6	B_1g	1297	1279	0.00
7	B_1g	996	982	0.00
8	B_1u	2950	2907	195.93
9	B_1u	1141	1125	12.76
10	B_1u	144	142	10.55
11	B_2g	2946	2904	0.00
12	B_2g	1104	1088	0.00
13	B_2u	1414	1393	22.73
14	B_2u	928	915	85.04
15	B_3g	998	984	0.00
16	B_3u	2902	2861	252.69
17	B_3u	1520	1498	29.17
18	B_3u	1062	1047	230.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.981	0.000	0.000
C2	0.981	0.000	0.000
O3	0.000	1.047	0.000
O4	0.000	-1.047	0.000
H5	-1.616	0.000	0.912
H6	1.616	0.000	0.912
H7	-1.616	0.000	-0.912
H8	1.616	0.000	-0.912

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9611	1.4346	1.4346	1.1113	2.7518	1.1113	2.7518
C2	1.9611		1.4346	1.4346	2.7518	1.1113	2.7518	1.1113
O3	1.4346	1.4346		2.0942	2.1304	2.1304	2.1304	2.1304
O4	1.4346	1.4346	2.0942		2.1304	2.1304	2.1304	2.1304
H5	1.1113	2.7518	2.1304	2.1304		3.2313	1.8240	3.7106
H6	2.7518	1.1113	2.1304	2.1304	3.2313		3.7106	1.8240
H7	1.1113	2.7518	2.1304	2.1304	1.8240	3.7106		3.2313
H8	2.7518	1.1113	2.1304	2.1304	3.7106	1.8240	3.2313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.240	C1	O4	C2	86.240
O3	C1	O4	93.760	O3	C1	H5	112.993
O3	C1	H7	112.993	O3	C2	O4	93.760
O3	C2	H6	112.993	O3	C2	H8	112.993
O4	C1	H5	112.993	O4	C1	H7	112.993
O4	C2	H6	112.993	O4	C2	H8	112.993
H5	C1	H7	110.294	H6	C2	H8	110.294

All results from a given calculation for C₂H₄O₂ (1,3-dioxetane)

using model chemistry: PBEPBE/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	C	0.142
2	C	0.142
3	O	-0.447
4	O	-0.447
5	H	0.152
6	H	0.152
7	H	0.152
8	H	0.152

<r²>	57.432
(<r²>)^1/2	7.578

All results from a given calculation for C2H4O2 (1,3-dioxetane)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₂H₄O₂ (1,3-dioxetane)