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	hartrees
Energy at 0K	-228.752255
Energy at 298.15K	-228.757970
HF Energy	-228.752255
Nuclear repulsion energy	131.340040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3042	2891	0.00
2	A_g	1615	1535	0.00
3	A_g	1162	1104	0.00
4	A_g	896	852	0.00
5	A_u	1139	1082	0.00
6	B_1g	1354	1287	0.00
7	B_1g	1062	1009	0.00
8	B_1u	3080	2927	167.71
9	B_1u	1192	1133	18.04
10	B_1u	164	156	13.27
11	B_2g	3076	2923	0.00
12	B_2g	1145	1088	0.00
13	B_2u	1473	1400	27.52
14	B_2u	995	946	98.51
15	B_3g	1073	1019	0.00
16	B_3u	3023	2873	219.33
17	B_3u	1575	1496	25.62
18	B_3u	1130	1074	252.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.972	0.000	0.000
C2	0.972	0.000	0.000
O3	0.000	1.032	0.000
O4	0.000	-1.032	0.000
H5	-1.599	0.000	0.904
H6	1.599	0.000	0.904
H7	-1.599	0.000	-0.904
H8	1.599	0.000	-0.904

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9441	1.4178	1.4178	1.1004	2.7258	1.1004	2.7258
C2	1.9441		1.4178	1.4178	2.7258	1.1004	2.7258	1.1004
O3	1.4178	1.4178		2.0644	2.1074	2.1074	2.1074	2.1074
O4	1.4178	1.4178	2.0644		2.1074	2.1074	2.1074	2.1074
H5	1.1004	2.7258	2.1074	2.1074		3.1989	1.8081	3.6745
H6	2.7258	1.1004	2.1074	2.1074	3.1989		3.6745	1.8081
H7	1.1004	2.7258	2.1074	2.1074	1.8081	3.6745		3.1989
H8	2.7258	1.1004	2.1074	2.1074	3.6745	1.8081	3.1989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.562	C1	O4	C2	86.562
O3	C1	O4	93.438	O3	C1	H5	113.010
O3	C1	H7	113.010	O3	C2	O4	93.438
O3	C2	H6	113.010	O3	C2	H8	113.010
O4	C1	H5	113.010	O4	C1	H7	113.010
O4	C2	H6	113.010	O4	C2	H8	113.010
H5	C1	H7	110.477	H6	C2	H8	110.477

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

using model chemistry: PBE1PBE/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	0.161
2	C	0.161
3	O	-0.494
4	O	-0.494
5	H	0.167
6	H	0.167
7	H	0.167
8	H	0.167

<r²>	56.394
(<r²>)^1/2	7.510

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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