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	hartrees
Energy at 0K	-229.089484
Energy at 298.15K	-229.095164
HF Energy	-229.089484
Nuclear repulsion energy	130.444526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3007	2903	0.00
2	A_g	1582	1527	0.00
3	A_g	1103	1065	0.00
4	A_g	886	855	0.00
5	A_u	1127	1088	0.00
6	B_1g	1357	1310	0.00
7	B_1g	984	950	0.00
8	B_1u	3047	2942	132.25
9	B_1u	1176	1135	16.79
10	B_1u	163	157	16.36
11	B_2g	3044	2938	0.00
12	B_2g	1122	1084	0.00
13	B_2u	1447	1397	20.84
14	B_2u	933	901	109.78
15	B_3g	1066	1029	0.00
16	B_3u	2992	2889	214.62
17	B_3u	1544	1491	12.39
18	B_3u	1066	1029	250.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.986	0.000	0.000
C2	0.986	0.000	0.000
O3	0.000	1.037	0.000
O4	0.000	-1.037	0.000
H5	-1.605	0.000	0.904
H6	1.605	0.000	0.904
H7	-1.605	0.000	-0.904
H8	1.605	0.000	-0.904

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9710	1.4308	1.4308	1.0957	2.7434	1.0957	2.7434
C2	1.9710		1.4308	1.4308	2.7434	1.0957	2.7434	1.0957
O3	1.4308	1.4308		2.0746	2.1138	2.1138	2.1138	2.1138
O4	1.4308	1.4308	2.0746		2.1138	2.1138	2.1138	2.1138
H5	1.0957	2.7434	2.1138	2.1138		3.2094	1.8079	3.6836
H6	2.7434	1.0957	2.1138	2.1138	3.2094		3.6836	1.8079
H7	1.0957	2.7434	2.1138	2.1138	1.8079	3.6836		3.2094
H8	2.7434	1.0957	2.1138	2.1138	3.6836	1.8079	3.2094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	87.066	C1	O4	C2	87.066
O3	C1	O4	92.934	O3	C1	H5	112.907
O3	C1	H7	112.907	O3	C2	O4	92.934
O3	C2	H6	112.907	O3	C2	H8	112.907
O4	C1	H5	112.907	O4	C1	H7	112.907
O4	C2	H6	112.907	O4	C2	H8	112.907
H5	C1	H7	111.179	H6	C2	H8	111.179

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

using model chemistry: B3LYP/TZVP

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	0.061
2	C	0.061
3	O	-0.276
4	O	-0.276
5	H	0.107
6	H	0.107
7	H	0.107
8	H	0.107

<r²>	57.280
(<r²>)^1/2	7.568

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

using model chemistry: B3LYP/TZVP

States and conformations

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