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	hartrees
Energy at 0K	-227.736945
Energy at 298.15K	-227.742411
Nuclear repulsion energy	127.801014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2984	2924	0.00
2	A_g	1541	1510	0.00
3	A_g	1055	1034	0.00
4	A_g	821	804	0.00
5	A_u	1052	1030	0.00
6	B_1g	1278	1252	0.00
7	B_1g	957	938	0.00
8	B_1u	3040	2978	122.88
9	B_1u	1112	1089	9.76
10	B_1u	117	115	22.79
11	B_2g	3034	2972	0.00
12	B_2g	1071	1049	0.00
13	B_2u	1359	1332	1.52
14	B_2u	832	815	63.22
15	B_3g	946	927	0.00
16	B_3u	2967	2906	154.09
17	B_3u	1505	1475	6.59
18	B_3u	993	973	191.39

Atom	x (Å)	y (Å)	z (Å)
C1	-1.013	0.000	0.000
C2	1.013	0.000	0.000
O3	0.000	1.057	0.000
O4	0.000	-1.057	0.000
H5	-1.634	0.000	0.914
H6	1.634	0.000	0.914
H7	-1.634	0.000	-0.914
H8	1.634	0.000	-0.914

	C1	C2	O3	O4	H5	H6	H7	H8
C1		2.0264	1.4638	1.4638	1.1051	2.8009	1.1051	2.8009
C2	2.0264		1.4638	1.4638	2.8009	1.1051	2.8009	1.1051
O3	1.4638	1.4638		2.1131	2.1501	2.1501	2.1501	2.1501
O4	1.4638	1.4638	2.1131		2.1501	2.1501	2.1501	2.1501
H5	1.1051	2.8009	2.1501	2.1501		3.2690	1.8277	3.7452
H6	2.8009	1.1051	2.1501	2.1501	3.2690		3.7452	1.8277
H7	1.1051	2.8009	2.1501	2.1501	1.8277	3.7452		3.2690
H8	2.8009	1.1051	2.1501	2.1501	3.7452	1.8277	3.2690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	87.600	C1	O4	C2	87.600
O3	C1	O4	92.400	O3	C1	H5	112.902
O3	C1	H7	112.902	O3	C2	O4	92.400
O3	C2	H6	112.902	O3	C2	H8	112.902
O4	C1	H5	112.902	O4	C1	H7	112.902
O4	C2	H6	112.902	O4	C2	H8	112.902
H5	C1	H7	111.578	H6	C2	H8	111.578

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

using model chemistry: LSDA/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	0.080
2	C	0.080
3	O	-0.464
4	O	-0.464
5	H	0.192
6	H	0.192
7	H	0.192
8	H	0.192

<r²>	59.025
(<r²>)^1/2	7.683

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

using model chemistry: LSDA/6-31G

States and conformations

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