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	hartrees
Energy at 0K	-229.004353
Energy at 298.15K	-229.010036
Nuclear repulsion energy	131.110179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2995	2880	0.00
2	A_g	1573	1513	0.00
3	A_g	1132	1088	0.00
4	A_g	882	848	0.00
5	A_u	1130	1087	0.00
6	B_1g	1342	1291	0.00
7	B_1g	1017	978	0.00
8	B_1u	3030	2914	136.72
9	B_1u	1171	1126	15.22
10	B_1u	152	146	13.39
11	B_2g	3028	2912	0.00
12	B_2g	1120	1077	0.00
13	B_2u	1437	1382	13.92
14	B_2u	966	928	106.85
15	B_3g	1066	1025	0.00
16	B_3u	2980	2865	228.71
17	B_3u	1536	1477	13.50
18	B_3u	1096	1054	251.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.977	0.000	0.000
C2	0.977	0.000	0.000
O3	0.000	1.033	0.000
O4	0.000	-1.033	0.000
H5	-1.601	0.000	0.903
H6	1.601	0.000	0.903
H7	-1.601	0.000	-0.903
H8	1.601	0.000	-0.903

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9537	1.4216	1.4216	1.0974	2.7311	1.0974	2.7311
C2	1.9537		1.4216	1.4216	2.7311	1.0974	2.7311	1.0974
O3	1.4216	1.4216		2.0656	2.1081	2.1081	2.1081	2.1081
O4	1.4216	1.4216	2.0656		2.1081	2.1081	2.1081	2.1081
H5	1.0974	2.7311	2.1081	2.1081		3.2015	1.8055	3.6756
H6	2.7311	1.0974	2.1081	2.1081	3.2015		3.6756	1.8055
H7	1.0974	2.7311	2.1081	2.1081	1.8055	3.6756		3.2015
H8	2.7311	1.0974	2.1081	2.1081	3.6756	1.8055	3.2015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.810	C1	O4	C2	86.810
O3	C1	O4	93.190	O3	C1	H5	112.997
O3	C1	H7	112.997	O3	C2	O4	93.190
O3	C2	H6	112.997	O3	C2	H8	112.997
O4	C1	H5	112.997	O4	C1	H7	112.997
O4	C2	H6	112.997	O4	C2	H8	112.997
H5	C1	H7	110.702	H6	C2	H8	110.702

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

using model chemistry: B3PW91/cc-pVTZ

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	0.197
2	C	0.197
3	O	-0.314
4	O	-0.314
5	H	0.058
6	H	0.058
7	H	0.058
8	H	0.058

<r²>	56.599
(<r²>)^1/2	7.523

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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