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	hartrees
Energy at 0K	-229.013608
Energy at 298.15K	-229.019288
Nuclear repulsion energy	130.372416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2979	2890	0.00
2	A_g	1554	1508	0.00
3	A_g	1117	1084	0.00
4	A_g	897	870	0.00
5	A_u	1107	1074	0.00
6	B_1g	1319	1279	0.00
7	B_1g	1011	981	0.00
8	B_1u	3012	2922	181.87
9	B_1u	1155	1121	17.61
10	B_1u	164	159	11.59
11	B_2g	3009	2919	0.00
12	B_2g	1111	1078	0.00
13	B_2u	1429	1386	23.65
14	B_2u	948	920	97.99
15	B_3g	1037	1006	0.00
16	B_3u	2959	2870	239.52
17	B_3u	1514	1469	22.65
18	B_3u	1082	1050	250.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.983	0.000	0.000
C2	0.983	0.000	0.000
O3	0.000	1.036	0.000
O4	0.000	-1.036	0.000
H5	-1.617	0.000	0.910
H6	1.617	0.000	0.910
H7	-1.617	0.000	-0.910
H8	1.617	0.000	-0.910

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.9652	1.4281	1.4281	1.1089	2.7541	1.1089	2.7541
C2	1.9652		1.4281	1.4281	2.7541	1.1089	2.7541	1.1089
O3	1.4281	1.4281		2.0727	2.1251	2.1251	2.1251	2.1251
O4	1.4281	1.4281	2.0727		2.1251	2.1251	2.1251	2.1251
H5	1.1089	2.7541	2.1251	2.1251		3.2339	1.8191	3.7105
H6	2.7541	1.1089	2.1251	2.1251	3.2339		3.7105	1.8191
H7	1.1089	2.7541	2.1251	2.1251	1.8191	3.7105		3.2339
H8	2.7541	1.1089	2.1251	2.1251	3.7105	1.8191	3.2339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C2	86.949	C1	O4	C2	86.949
O3	C1	O4	93.051	O3	C1	H5	113.178
O3	C1	H7	113.178	O3	C2	O4	93.051
O3	C2	H6	113.178	O3	C2	H8	113.178
O4	C1	H5	113.178	O4	C1	H7	113.178
O4	C2	H6	113.178	O4	C2	H8	113.178
H5	C1	H7	110.213	H6	C2	H8	110.213

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

using model chemistry: B3LYP/cc-pVDZ

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	0.278
2	C	0.278
3	O	-0.327
4	O	-0.327
5	H	0.025
6	H	0.025
7	H	0.025
8	H	0.025

<r²>	57.083
(<r²>)^1/2	7.555

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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