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	hartrees
Energy at 0K	-228.972968
Energy at 298.15K	-228.978682
Nuclear repulsion energy	131.151398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3010	2898	0.00
2	A_g	1594	1535	0.00
3	A_g	1138	1095	0.00
4	A_g	895	862	0.00
5	A_u	1136	1093	0.00
6	B_1g	1349	1299	0.00
7	B_1g	1025	987	0.00
8	B_1u	3048	2934	179.52
9	B_1u	1185	1141	18.98
10	B_1u	170	163	14.09
11	B_2g	3045	2931	0.00
12	B_2g	1133	1090	0.00
13	B_2u	1456	1402	23.61
14	B_2u	972	936	110.77
15	B_3g	1073	1033	0.00
16	B_3u	2991	2880	250.66
17	B_3u	1557	1499	16.67
18	B_3u	1101	1060	256.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.975	0.000	0.000
C2	0.975	0.000	0.000
O3	0.000	1.033	0.000
O4	0.000	-1.033	0.000
H5	-1.599	0.000	0.905
H6	1.599	0.000	0.905
H7	-1.599	0.000	-0.905
H8	1.599	0.000	-0.905

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9501	1.4208	1.4208	1.0987	2.7281	1.0987	2.7281
C2	1.9501		1.4208	1.4208	2.7281	1.0987	2.7281	1.0987
O3	1.4208	1.4208		2.0669	2.1076	2.1076	2.1076	2.1076
O4	1.4208	1.4208	2.0669		2.1076	2.1076	2.1076	2.1076
H5	1.0987	2.7281	2.1076	2.1076		3.1974	1.8092	3.6738
H6	2.7281	1.0987	2.1076	2.1076	3.1974		3.6738	1.8092
H7	1.0987	2.7281	2.1076	2.1076	1.8092	3.6738		3.1974
H8	2.7281	1.0987	2.1076	2.1076	3.6738	1.8092	3.1974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.670	C1	O4	C2	86.670
O3	C1	O4	93.330	O3	C1	H5	112.925
O3	C1	H7	112.925	O3	C2	O4	93.330
O3	C2	H6	112.925	O3	C2	H8	112.925
O4	C1	H5	112.925	O4	C1	H7	112.925
O4	C2	H6	112.925	O4	C2	H8	112.925
H5	C1	H7	110.833	H6	C2	H8	110.833

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

using model chemistry: B3PW91/6-311G*

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	-0.064
2	C	-0.064
3	O	-0.339
4	O	-0.339
5	H	0.201
6	H	0.201
7	H	0.201
8	H	0.201

<r²>	56.547
(<r²>)^1/2	7.520

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

using model chemistry: B3PW91/6-311G*

States and conformations

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