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	hartrees
Energy at 0K	-228.770972
Energy at 298.15K	-228.776685
Nuclear repulsion energy	131.301788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3040	2891	0.00
2	A_g	1615	1536	0.00
3	A_g	1157	1101	0.00
4	A_g	896	852	0.00
5	A_u	1138	1083	0.00
6	B_1g	1354	1287	0.00
7	B_1g	1056	1005	0.00
8	B_1u	3079	2928	171.01
9	B_1u	1191	1133	18.06
10	B_1u	165	157	13.28
11	B_2g	3074	2924	0.00
12	B_2g	1145	1088	0.00
13	B_2u	1472	1400	27.72
14	B_2u	991	943	98.79
15	B_3g	1072	1019	0.00
16	B_3u	3021	2873	222.92
17	B_3u	1575	1497	26.04
18	B_3u	1126	1071	253.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.973	0.000	0.000
C2	0.973	0.000	0.000
O3	0.000	1.032	0.000
O4	0.000	-1.032	0.000
H5	-1.600	0.000	0.904
H6	1.600	0.000	0.904
H7	-1.600	0.000	-0.904
H8	1.600	0.000	-0.904

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9454	1.4184	1.4184	1.1003	2.7269	1.1003	2.7269
C2	1.9454		1.4184	1.4184	2.7269	1.1003	2.7269	1.1003
O3	1.4184	1.4184		2.0646	2.1078	2.1078	2.1078	2.1078
O4	1.4184	1.4184	2.0646		2.1078	2.1078	2.1078	2.1078
H5	1.1003	2.7269	2.1078	2.1078		3.2002	1.8077	3.6755
H6	2.7269	1.1003	2.1078	2.1078	3.2002		3.6755	1.8077
H7	1.1003	2.7269	2.1078	2.1078	1.8077	3.6755		3.2002
H8	2.7269	1.1003	2.1078	2.1078	3.6755	1.8077	3.2002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.595	C1	O4	C2	86.595
O3	C1	O4	93.405	O3	C1	H5	113.020
O3	C1	H7	113.020	O3	C2	O4	93.405
O3	C2	H6	113.020	O3	C2	H8	113.020
O4	C1	H5	113.020	O4	C1	H7	113.020
O4	C2	H6	113.020	O4	C2	H8	113.020
H5	C1	H7	110.468	H6	C2	H8	110.468

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

using model chemistry: HSEh1PBE/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	0.163
2	C	0.163
3	O	-0.493
4	O	-0.493
5	H	0.165
6	H	0.165
7	H	0.165
8	H	0.165

<r²>	56.421
(<r²>)^1/2	7.511

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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