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	hartrees
Energy at 0K	-229.092783
Energy at 298.15K	-229.098450
Nuclear repulsion energy	130.630625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2994	2894	0.00
2	A_g	1579	1526	0.00
3	A_g	1110	1073	0.00
4	A_g	882	852	0.00
5	A_u	1126	1088	0.00
6	B_1g	1342	1297	0.00
7	B_1g	987	954	0.00
8	B_1u	3028	2927	138.47
9	B_1u	1170	1131	15.96
10	B_1u	153	148	13.93
11	B_2g	3026	2925	0.00
12	B_2g	1120	1082	0.00
13	B_2u	1434	1386	13.41
14	B_2u	939	908	106.80
15	B_3g	1061	1026	0.00
16	B_3u	2979	2880	225.56
17	B_3u	1542	1490	14.86
18	B_3u	1071	1035	249.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.984	0.000	0.000
C2	0.984	0.000	0.000
O3	0.000	1.036	0.000
O4	0.000	-1.036	0.000
H5	-1.605	0.000	0.902
H6	1.605	0.000	0.902
H7	-1.605	0.000	-0.902
H8	1.605	0.000	-0.902

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9670	1.4283	1.4283	1.0955	2.7411	1.0955	2.7411
C2	1.9670		1.4283	1.4283	2.7411	1.0955	2.7411	1.0955
O3	1.4283	1.4283		2.0715	2.1124	2.1124	2.1124	2.1124
O4	1.4283	1.4283	2.0715		2.1124	2.1124	2.1124	2.1124
H5	1.0955	2.7411	2.1124	2.1124		3.2098	1.8043	3.6821
H6	2.7411	1.0955	2.1124	2.1124	3.2098		3.6821	1.8043
H7	1.0955	2.7411	2.1124	2.1124	1.8043	3.6821		3.2098
H8	2.7411	1.0955	2.1124	2.1124	3.6821	1.8043	3.2098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	87.035	C1	O4	C2	87.035
O3	C1	O4	92.965	O3	C1	H5	112.991
O3	C1	H7	112.991	O3	C2	O4	92.965
O3	C2	H6	112.991	O3	C2	H8	112.991
O4	C1	H5	112.991	O4	C1	H7	112.991
O4	C2	H6	112.991	O4	C2	H8	112.991
H5	C1	H7	110.885	H6	C2	H8	110.885

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

using model chemistry: B3LYP/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	0.189
2	C	0.189
3	O	-0.329
4	O	-0.329
5	H	0.070
6	H	0.070
7	H	0.070
8	H	0.070

<r²>	57.033
(<r²>)^1/2	7.552

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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