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	hartrees
Energy at 0K	-227.813194
Energy at 298.15K	-227.819112
HF Energy	-227.813194
Nuclear repulsion energy	132.746521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3200	2908	0.00
2	A_g	1722	1565	0.00
3	A_g	1229	1117	0.00
4	A_g	988	898	0.00
5	A_u	1243	1129	0.00
6	B_1g	1487	1351	0.00
7	B_1g	1096	996	0.00
8	B_1u	3247	2950	136.70
9	B_1u	1298	1179	32.73
10	B_1u	215	195	22.33
11	B_2g	3242	2946	0.00
12	B_2g	1225	1113	0.00
13	B_2u	1598	1452	46.16
14	B_2u	1071	973	142.11
15	B_3g	1218	1107	0.00
16	B_3u	3186	2894	206.40
17	B_3u	1684	1530	15.00
18	B_3u	1205	1095	324.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.972	0.000	0.000
C2	0.972	0.000	0.000
O3	0.000	1.013	0.000
O4	0.000	-1.013	0.000
H5	-1.585	0.000	0.894
H6	1.585	0.000	0.894
H7	-1.585	0.000	-0.894
H8	1.585	0.000	-0.894

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9450	1.4043	1.4043	1.0834	2.7092	1.0834	2.7092
C2	1.9450		1.4043	1.4043	2.7092	1.0834	2.7092	1.0834
O3	1.4043	1.4043		2.0262	2.0827	2.0827	2.0827	2.0827
O4	1.4043	1.4043	2.0262		2.0827	2.0827	2.0827	2.0827
H5	1.0834	2.7092	2.0827	2.0827		3.1702	1.7873	3.6393
H6	2.7092	1.0834	2.0827	2.0827	3.1702		3.6393	1.7873
H7	1.0834	2.7092	2.0827	2.0827	1.7873	3.6393		3.1702
H8	2.7092	1.0834	2.0827	2.0827	3.6393	1.7873	3.1702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	87.656	C1	O4	C2	87.656
O3	C1	O4	92.344	O3	C1	H5	113.051
O3	C1	H7	113.051	O3	C2	O4	92.344
O3	C2	H6	113.051	O3	C2	H8	113.051
O4	C1	H5	113.051	O4	C1	H7	113.051
O4	C2	H6	113.051	O4	C2	H8	113.051
H5	C1	H7	111.138	H6	C2	H8	111.138

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

using model chemistry: HF/TZVP

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	0.228
2	C	0.228
3	O	-0.357
4	O	-0.357
5	H	0.065
6	H	0.065
7	H	0.065
8	H	0.065

<r²>	55.662
(<r²>)^1/2	7.461

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

using model chemistry: HF/TZVP

States and conformations

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