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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2H	¹A_g
1	2	yes	C2V	¹A₁

	hartrees
Energy at 0K	-228.333870
Energy at 298.15K	-228.339522
HF Energy	-227.727814
Nuclear repulsion energy	130.256416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3089	2913	0.00
2	A_g	1646	1552	0.00
3	A_g	1132	1068	0.00
4	A_g	874	824	0.00
5	A_u	1151	1085	0.00
6	B_1g	1371	1293	0.00
7	B_1g	1044	984	0.00
8	B_1u	3147	2968	135.62
9	B_1u	1203	1134	18.68
10	B_1u	133	125	17.02
11	B_2g	3143	2964	0.00
12	B_2g	1160	1094	0.00
13	B_2u	1479	1395	21.64
14	B_2u	968	913	97.29
15	B_3g	1083	1022	0.00
16	B_3u	3077	2902	174.06
17	B_3u	1609	1518	25.91
18	B_3u	1101	1038	233.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.974	0.000	0.000
C2	0.974	0.000	0.000
O3	0.000	1.046	0.000
O4	0.000	-1.046	0.000
H5	-1.602	0.000	0.902
H6	1.602	0.000	0.902
H7	-1.602	0.000	-0.902
H8	1.602	0.000	-0.902

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9483	1.4292	1.4292	1.0986	2.7290	1.0986	2.7290
C2	1.9483		1.4292	1.4292	2.7290	1.0986	2.7290	1.0986
O3	1.4292	1.4292		2.0915	2.1147	2.1147	2.1147	2.1147
O4	1.4292	1.4292	2.0915		2.1147	2.1147	2.1147	2.1147
H5	1.0986	2.7290	2.1147	2.1147		3.2030	1.8037	3.6760
H6	2.7290	1.0986	2.1147	2.1147	3.2030		3.6760	1.8037
H7	1.0986	2.7290	2.1147	2.1147	1.8037	3.6760		3.2030
H8	2.7290	1.0986	2.1147	2.1147	3.6760	1.8037	3.2030

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

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	85.939	C1	O4	C2	85.939
O3	C1	O4	94.061	O3	C1	H5	112.907
O3	C1	H7	112.907	O3	C2	O4	94.061
O3	C2	H6	112.907	O3	C2	H8	112.907
O4	C1	H5	112.907	O4	C1	H7	112.907
O4	C2	H6	112.907	O4	C2	H8	112.907
H5	C1	H7	110.352	H6	C2	H8	110.352

	hartrees
Energy at 0K	-228.333871
Energy at 298.15K	-228.339518
HF Energy	-227.727819
Nuclear repulsion energy	130.256802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	2970	135.24
2	A₁	3091	2915	0.00
3	A₁	1645	1552	0.00
4	A₁	1203	1134	18.70
5	A₁	1132	1068	0.00
6	A₁	874	824	0.00
7	A₁	131	124	17.01
8	A₂	1371	1293	0.00
9	A₂	1150	1085	0.00
10	A₂	1043	984	0.00
11	B₁	1479	1394	21.61
12	B₁	1083	1022	0.00
13	B₁	968	913	97.31
14	B₂	3146	2966	0.00
15	B₂	3079	2904	173.73
16	B₂	1609	1517	25.81
17	B₂	1160	1094	0.00
18	B₂	1101	1038	233.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.972	0.062
C2	0.000	-0.972	0.062
O3	-1.051	0.000	-0.089
O4	1.051	0.000	-0.089
H5	0.000	1.741	-0.719
H6	0.000	-1.741	-0.719
H7	0.000	1.425	1.062
H8	0.000	-1.425	1.062

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9440	1.4397	1.4397	1.0955	2.8227	1.0979	2.5970
C2	1.9440		1.4397	1.4397	2.8227	1.0955	2.5970	1.0979
O3	1.4397	1.4397		2.1024	2.1286	2.1286	2.1120	2.1120
O4	1.4397	1.4397	2.1024		2.1286	2.1286	2.1120	2.1120
H5	1.0955	2.8227	2.1286	2.1286		3.4813	1.8087	3.6319
H6	2.8227	1.0955	2.1286	2.1286	3.4813		3.6319	1.8087
H7	1.0979	2.5970	2.1120	2.1120	1.8087	3.6319		2.8493
H8	2.5970	1.0979	2.1120	2.1120	3.6319	1.8087	2.8493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	84.933	C1	O4	C2	84.933
O3	C1	O4	93.798	O3	C1	H5	113.504
O3	C1	H7	111.969	O3	C2	O4	93.798
O3	C2	H6	113.504	O3	C2	H8	111.969
O4	C1	H5	113.504	O4	C1	H7	111.969
O4	C2	H6	113.504	O4	C2	H8	111.969
H5	C1	H7	111.095	H6	C2	H8	111.095

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

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (D2H)

Conformer 2 (C2V)

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