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	hartrees
Energy at 0K	-229.020783
Energy at 298.15K	-229.026474
Nuclear repulsion energy	130.723516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2986	2881	0.00
2	A_g	1582	1527	0.00
3	A_g	1124	1084	0.00
4	A_g	894	862	0.00
5	A_u	1120	1081	0.00
6	B_1g	1343	1296	0.00
7	B_1g	1008	973	0.00
8	B_1u	3019	2913	149.34
9	B_1u	1172	1131	17.13
10	B_1u	166	161	11.66
11	B_2g	3015	2910	0.00
12	B_2g	1126	1087	0.00
13	B_2u	1445	1394	18.23
14	B_2u	952	919	90.07
15	B_3g	1053	1016	0.00
16	B_3u	2967	2863	221.00
17	B_3u	1543	1489	19.53
18	B_3u	1083	1045	235.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.981	0.000	0.000
C2	0.981	0.000	0.000
O3	0.000	1.035	0.000
O4	0.000	-1.035	0.000
H5	-1.609	0.000	0.904
H6	1.609	0.000	0.904
H7	-1.609	0.000	-0.904
H8	1.609	0.000	-0.904

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9611	1.4256	1.4256	1.1007	2.7424	1.1007	2.7424
C2	1.9611		1.4256	1.4256	2.7424	1.1007	2.7424	1.1007
O3	1.4256	1.4256		2.0698	2.1156	2.1156	2.1156	2.1156
O4	1.4256	1.4256	2.0698		2.1156	2.1156	2.1156	2.1156
H5	1.1007	2.7424	2.1156	2.1156		3.2174	1.8077	3.6904
H6	2.7424	1.1007	2.1156	2.1156	3.2174		3.6904	1.8077
H7	1.1007	2.7424	2.1156	2.1156	1.8077	3.6904		3.2174
H8	2.7424	1.1007	2.1156	2.1156	3.6904	1.8077	3.2174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.909	C1	O4	C2	86.909
O3	C1	O4	93.091	O3	C1	H5	113.111
O3	C1	H7	113.111	O3	C2	O4	93.091
O3	C2	H6	113.111	O3	C2	H8	113.111
O4	C1	H5	113.111	O4	C1	H7	113.111
O4	C2	H6	113.111	O4	C2	H8	113.111
H5	C1	H7	110.401	H6	C2	H8	110.401

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.035
2	C	0.035
3	O	-0.257
4	O	-0.257
5	H	0.111
6	H	0.111
7	H	0.111
8	H	0.111

<r²>	56.780
(<r²>)^1/2	7.535

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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