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	hartrees
Energy at 0K	-227.465785
Energy at 298.15K
HF Energy	-227.313812
Nuclear repulsion energy	100.422277

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	3062	3062	0.00	216.69	0.27	0.42
2	A_g	1672	1672	0.00	32.78	0.53	0.70
3	A_g	1385	1385	0.00	16.35	0.49	0.66
4	A_g	1092	1092	0.00	9.73	0.72	0.84
5	A_g	568	568	0.00	6.02	0.39	0.56
6	A_u	836	836	4.65	0.00	0.00	0.00
7	A_u	165	165	35.26	0.00	0.00	0.00
8	B_g	1063	1063	0.00	9.03	0.75	0.86
9	B_u	3062	3062	107.96	0.00	0.27	0.42
10	B_u	1647	1647	88.53	0.00	0.00	0.00
11	B_u	1370	1370	3.74	0.00	0.00	0.00
12	B_u	342	342	56.23	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.335	0.675
C2	0.335	-0.675
H3	-1.434	0.664
H4	1.434	-0.664
O5	0.335	1.724
O6	-0.335	-1.724

	C1	C2	H3	H4	O5	O6
C1		1.5061	1.0991	2.2175	1.2447	2.3986
C2	1.5061		2.2175	1.0991	2.3986	1.2447
H3	1.0991	2.2175		3.1595	2.0619	2.6283
H4	2.2175	1.0991	3.1595		2.6283	2.0619
O5	1.2447	2.3986	2.0619	2.6283		3.5124
O6	2.3986	1.2447	2.6283	2.0619	3.5124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.806	C1	C2	O6	121.090
C2	C1	H3	115.806	C2	C1	O5	121.090
H3	C1	O5	123.105	H4	C2	O6	123.105

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP/6-31G

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	0.186
2	C	0.186
3	H	0.166
4	H	0.166
5	O	-0.353
6	O	-0.353

	x	y	z
x	3.760	0.821	0.000
y	0.821	5.020	0.000
z	0.000	0.000	1.611

<r²>	76.637
(<r²>)^1/2	8.754

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)