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	hartrees
Energy at 0K	-228.756181
Energy at 298.15K	-228.761756
Nuclear repulsion energy	129.727452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2888	2872	0.00
2	A_g	1503	1495	0.00
3	A_g	1092	1086	0.00
4	A_g	860	855	0.00
5	A_u	1068	1062	0.00
6	B_1g	1271	1263	0.00
7	B_1g	993	987	0.00
8	B_1u	2912	2895	206.91
9	B_1u	1115	1109	12.92
10	B_1u	135	134	8.38
11	B_2g	2909	2893	0.00
12	B_2g	1079	1073	0.00
13	B_2u	1383	1375	20.57
14	B_2u	924	919	86.83
15	B_3g	979	974	0.00
16	B_3u	2864	2848	273.33
17	B_3u	1462	1453	25.26
18	B_3u	1057	1051	237.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.982	0.000	0.000
C2	0.982	0.000	0.000
O3	0.000	1.045	0.000
O4	0.000	-1.045	0.000
H5	-1.624	0.000	0.916
H6	1.624	0.000	0.916
H7	-1.624	0.000	-0.916
H8	1.624	0.000	-0.916

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9631	1.4340	1.4340	1.1194	2.7622	1.1194	2.7622
C2	1.9631		1.4340	1.4340	2.7622	1.1194	2.7622	1.1194
O3	1.4340	1.4340		2.0908	2.1380	2.1380	2.1380	2.1380
O4	1.4340	1.4340	2.0908		2.1380	2.1380	2.1380	2.1380
H5	1.1194	2.7622	2.1380	2.1380		3.2484	1.8330	3.7299
H6	2.7622	1.1194	2.1380	2.1380	3.2484		3.7299	1.8330
H7	1.1194	2.7622	2.1380	2.1380	1.8330	3.7299		3.2484
H8	2.7622	1.1194	2.1380	2.1380	3.7299	1.8330	3.2484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.391	C1	O4	C2	86.391
O3	C1	O4	93.609	O3	C1	H5	113.141
O3	C1	H7	113.141	O3	C2	O4	93.609
O3	C2	H6	113.141	O3	C2	H8	113.141
O4	C1	H5	113.141	O4	C1	H7	113.141
O4	C2	H6	113.141	O4	C2	H8	113.141
H5	C1	H7	109.921	H6	C2	H8	109.921

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.223
2	C	0.223
3	O	-0.291
4	O	-0.291
5	H	0.034
6	H	0.034
7	H	0.034
8	H	0.034

<r²>	57.551
(<r²>)^1/2	7.586

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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