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	hartrees
Energy at 0K	-228.748021
Energy at 298.15K	-228.753613
Nuclear repulsion energy	129.802674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2913	2873	0.00
2	A_g	1547	1526	0.00
3	A_g	1096	1081	0.00
4	A_g	851	839	0.00
5	A_u	1083	1068	0.00
6	B_1g	1294	1277	0.00
7	B_1g	994	981	0.00
8	B_1u	2940	2900	188.41
9	B_1u	1136	1120	12.52
10	B_1u	143	141	10.58
11	B_2g	2937	2897	0.00
12	B_2g	1098	1083	0.00
13	B_2u	1407	1388	21.09
14	B_2u	927	914	84.46
15	B_3g	995	982	0.00
16	B_3u	2891	2852	252.89
17	B_3u	1506	1485	26.98
18	B_3u	1060	1046	230.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.981	0.000	0.000
C2	0.981	0.000	0.000
O3	0.000	1.047	0.000
O4	0.000	-1.047	0.000
H5	-1.617	0.000	0.911
H6	1.617	0.000	0.911
H7	-1.617	0.000	-0.911
H8	1.617	0.000	-0.911

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9625	1.4351	1.4351	1.1112	2.7536	1.1112	2.7536
C2	1.9625		1.4351	1.4351	2.7536	1.1112	2.7536	1.1112
O3	1.4351	1.4351		2.0944	2.1312	2.1312	2.1312	2.1312
O4	1.4351	1.4351	2.0944		2.1312	2.1312	2.1312	2.1312
H5	1.1112	2.7536	2.1312	2.1312		3.2344	1.8224	3.7125
H6	2.7536	1.1112	2.1312	2.1312	3.2344		3.7125	1.8224
H7	1.1112	2.7536	2.1312	2.1312	1.8224	3.7125		3.2344
H8	2.7536	1.1112	2.1312	2.1312	3.7125	1.8224	3.2344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.275	C1	O4	C2	86.275
O3	C1	O4	93.725	O3	C1	H5	113.037
O3	C1	H7	113.037	O3	C2	O4	93.725
O3	C2	H6	113.037	O3	C2	H8	113.037
O4	C1	H5	113.037	O4	C1	H7	113.037
O4	C2	H6	113.037	O4	C2	H8	113.037
H5	C1	H7	110.174	H6	C2	H8	110.174

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

using model chemistry: PBEPBE/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	0.238
2	C	0.238
3	O	-0.468
4	O	-0.468
5	H	0.115
6	H	0.115
7	H	0.115
8	H	0.115

<r²>	57.458
(<r²>)^1/2	7.580

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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