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	hartrees
Energy at 0K	-44.414024
Energy at 298.15K
HF Energy	-44.414024
Nuclear repulsion energy	53.431965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2980	2878	0.00	214.35	0.29	0.45
2	A_g	1797	1736	0.00	60.49	0.36	0.53
3	A_g	1358	1311	0.00	11.41	0.55	0.71
4	A_g	1056	1019	0.00	11.81	0.70	0.82
5	A_g	538	520	0.00	4.61	0.39	0.56
6	A_u	800	773	6.54	0.00	0.00	0.00
7	A_u	139	134	34.71	0.00	0.00	0.00
8	B_g	1044	1008	0.00	2.56	0.75	0.86
9	B_u	2981	2879	161.37	0.00	0.00	0.00
10	B_u	1782	1721	210.52	0.00	0.00	0.00
11	B_u	1307	1262	11.49	0.00	0.00	0.00
12	B_u	314	303	51.32	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.335	0.700
C2	0.335	-0.700
H3	-1.451	0.690
H4	1.451	-0.690
O5	0.335	1.723
O6	-0.335	-1.723

	C1	C2	H3	H4	O5	O6
C1		1.5509	1.1169	2.2627	1.2229	2.4228
C2	1.5509		2.2627	1.1169	2.4228	1.2229
H3	1.1169	2.2627		3.2139	2.0634	2.6589
H4	2.2627	1.1169	3.2139		2.6589	2.0634
O5	1.2229	2.4228	2.0634	2.6589		3.5108
O6	2.4228	1.2229	2.6589	2.0634	3.5108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.052	C1	C2	O6	121.273
C2	C1	H3	115.052	C2	C1	O5	121.273
H3	C1	O5	123.675	H4	C2	O6	123.675

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3LYP/CEP-31G*

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	-0.141
2	C	-0.141
3	H	0.195
4	H	0.195
5	O	-0.055
6	O	-0.055

	x	y	z
x	3.748	0.617	0.000
y	0.617	5.290	0.000
z	0.000	0.000	2.081

<r²>	62.018
(<r²>)^1/2	7.875

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)