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	hartrees
Energy at 0K	-228.831614
Energy at 298.15K	-228.837160
Nuclear repulsion energy	129.891141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2904	2884	0.00
2	A_g	1521	1510	0.00
3	A_g	1082	1075	0.00
4	A_g	843	837	0.00
5	A_u	1084	1077	0.00
6	B_1g	1289	1280	0.00
7	B_1g	970	963	0.00
8	B_1u	2929	2909	159.30
9	B_1u	1126	1118	11.81
10	B_1u	117	116	10.22
11	B_2g	2928	2908	0.00
12	B_2g	1082	1074	0.00
13	B_2u	1382	1372	10.69
14	B_2u	914	908	93.80
15	B_3g	1002	995	0.00
16	B_3u	2886	2866	254.03
17	B_3u	1483	1473	15.87
18	B_3u	1043	1036	235.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.983	0.000	0.000
C2	0.983	0.000	0.000
O3	0.000	1.045	0.000
O4	0.000	-1.045	0.000
H5	-1.612	0.000	0.911
H6	1.612	0.000	0.911
H7	-1.612	0.000	-0.911
H8	1.612	0.000	-0.911

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9669	1.4352	1.4352	1.1067	2.7509	1.1067	2.7509
C2	1.9669		1.4352	1.4352	2.7509	1.1067	2.7509	1.1067
O3	1.4352	1.4352		2.0906	2.1264	2.1264	2.1264	2.1264
O4	1.4352	1.4352	2.0906		2.1264	2.1264	2.1264	2.1264
H5	1.1067	2.7509	2.1264	2.1264		3.2247	1.8213	3.7035
H6	2.7509	1.1067	2.1264	2.1264	3.2247		3.7035	1.8213
H7	1.1067	2.7509	2.1264	2.1264	1.8213	3.7035		3.2247
H8	2.7509	1.1067	2.1264	2.1264	3.7035	1.8213	3.2247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.507	C1	O4	C2	86.507
O3	C1	O4	93.493	O3	C1	H5	112.916
O3	C1	H7	112.916	O3	C2	O4	93.493
O3	C2	H6	112.916	O3	C2	H8	112.916
O4	C1	H5	112.916	O4	C1	H7	112.916
O4	C2	H6	112.916	O4	C2	H8	112.916
H5	C1	H7	110.742	H6	C2	H8	110.742

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.159
2	C	0.159
3	O	-0.282
4	O	-0.282
5	H	0.061
6	H	0.061
7	H	0.061
8	H	0.061

<r²>	57.557
(<r²>)^1/2	7.587

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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