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	hartrees
Energy at 0K	-45.614182
Energy at 298.15K	-45.619827
Nuclear repulsion energy	72.486860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2997	2905	0.00
2	A_g	1581	1533	0.00
3	A_g	1103	1069	0.00
4	A_g	872	845	0.00
5	A_u	1113	1079	0.00
6	B_1g	1336	1295	0.00
7	B_1g	985	955	0.00
8	B_1u	3042	2949	180.10
9	B_1u	1165	1129	18.46
10	B_1u	154	149	15.83
11	B_2g	3039	2946	0.00
12	B_2g	1113	1079	0.00
13	B_2u	1446	1402	31.96
14	B_2u	939	910	114.26
15	B_3g	1049	1017	0.00
16	B_3u	2982	2890	264.52
17	B_3u	1544	1496	21.27
18	B_3u	1069	1036	255.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.992	0.000	0.000
C2	0.992	0.000	0.000
O3	0.000	1.046	0.000
O4	0.000	-1.046	0.000
H5	-1.616	0.000	0.909
H6	1.616	0.000	0.909
H7	-1.616	0.000	-0.909
H8	1.616	0.000	-0.909

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9850	1.4418	1.4418	1.1020	2.7620	1.1020	2.7620
C2	1.9850		1.4418	1.4418	2.7620	1.1020	2.7620	1.1020
O3	1.4418	1.4418		2.0915	2.1284	2.1284	2.1284	2.1284
O4	1.4418	1.4418	2.0915		2.1284	2.1284	2.1284	2.1284
H5	1.1020	2.7620	2.1284	2.1284		3.2314	1.8178	3.7076
H6	2.7620	1.1020	2.1284	2.1284	3.2314		3.7076	1.8178
H7	1.1020	2.7620	2.1284	2.1284	1.8178	3.7076		3.2314
H8	2.7620	1.1020	2.1284	2.1284	3.7076	1.8178	3.2314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	87.004	C1	O4	C2	87.004
O3	C1	O4	92.996	O3	C1	H5	112.910
O3	C1	H7	112.910	O3	C2	O4	92.996
O3	C2	H6	112.910	O3	C2	H8	112.910
O4	C1	H5	112.910	O4	C1	H7	112.910
O4	C2	H6	112.910	O4	C2	H8	112.910
H5	C1	H7	111.124	H6	C2	H8	111.124

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

using model chemistry: B3LYP/CEP-121G*

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	-0.004
2	C	-0.004
3	O	-0.289
4	O	-0.289
5	H	0.147
6	H	0.147
7	H	0.147
8	H	0.147

<r²>	49.453
(<r²>)^1/2	7.032

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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