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	hartrees
Energy at 0K	-228.785997
Energy at 298.15K	-228.791666
HF Energy	-228.785997
Nuclear repulsion energy	131.078819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3037	2900	0.00
2	A_g	1583	1512	0.00
3	A_g	1145	1093	0.00
4	A_g	886	846	0.00
5	A_u	1134	1083	0.00
6	B_1g	1351	1290	0.00
7	B_1g	1042	995	0.00
8	B_1u	3084	2944	124.72
9	B_1u	1179	1126	17.27
10	B_1u	140	134	16.05
11	B_2g	3081	2941	0.00
12	B_2g	1128	1077	0.00
13	B_2u	1446	1381	23.90
14	B_2u	981	937	118.93
15	B_3g	1070	1021	0.00
16	B_3u	3023	2886	210.40
17	B_3u	1549	1479	15.21
18	B_3u	1117	1067	264.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.978	0.000	0.000
C2	0.978	0.000	0.000
O3	0.000	1.032	0.000
O4	0.000	-1.032	0.000
H5	-1.600	0.000	0.906
H6	1.600	0.000	0.906
H7	-1.600	0.000	-0.906
H8	1.600	0.000	-0.906

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9555	1.4218	1.4218	1.0989	2.7320	1.0989	2.7320
C2	1.9555		1.4218	1.4218	2.7320	1.0989	2.7320	1.0989
O3	1.4218	1.4218		2.0645	2.1084	2.1084	2.1084	2.1084
O4	1.4218	1.4218	2.0645		2.1084	2.1084	2.1084	2.1084
H5	1.0989	2.7320	2.1084	2.1084		3.1995	1.8117	3.6768
H6	2.7320	1.0989	2.1084	2.1084	3.1995		3.6768	1.8117
H7	1.0989	2.7320	2.1084	2.1084	1.8117	3.6768		3.1995
H8	2.7320	1.0989	2.1084	2.1084	3.6768	1.8117	3.1995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.894	C1	O4	C2	86.894
O3	C1	O4	93.106	O3	C1	H5	112.909
O3	C1	H7	112.909	O3	C2	O4	93.106
O3	C2	H6	112.909	O3	C2	H8	112.909
O4	C1	H5	112.909	O4	C1	H7	112.909
O4	C2	H6	112.909	O4	C2	H8	112.909
H5	C1	H7	111.050	H6	C2	H8	111.050

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.121
2	C	0.121
3	O	-0.418
4	O	-0.418
5	H	0.148
6	H	0.148
7	H	0.148
8	H	0.148

<r²>	56.866
(<r²>)^1/2	7.541

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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