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	hartrees
Energy at 0K	-227.748881
Energy at 298.15K
HF Energy	-227.495034
Nuclear repulsion energy	102.002466

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	2979	2979	0.00	248.93	0.25	0.40
2	A_g	1780	1780	0.00	53.02	0.43	0.60
3	A_g	1385	1385	0.00	9.89	0.29	0.46
4	A_g	1083	1083	0.00	8.92	0.68	0.81
5	A_g	556	556	0.00	4.41	0.20	0.34
6	A_u	821	821	1.77	0.00	0.00	0.00
7	A_u	125	125	35.24	0.00	0.00	0.00
8	B_g	1081	1081	0.00	4.30	0.75	0.86
9	B_u	2976	2976	113.34	0.00	0.27	0.43
10	B_u	1771	1771	179.77	0.00	0.44	0.61
11	B_u	1346	1346	7.01	0.00	0.00	0.00
12	B_u	339	339	51.77	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.686
C2	0.328	-0.686
H3	-1.431	0.676
H4	1.431	-0.676
O5	0.328	1.696
O6	-0.328	-1.696

	C1	C2	H3	H4	O5	O6
C1		1.5204	1.1030	2.2248	1.2048	2.3820
C2	1.5204		2.2248	1.1030	2.3820	1.2048
H3	1.1030	2.2248		3.1656	2.0334	2.6164
H4	2.2248	1.1030	3.1656		2.6164	2.0334
O5	1.2048	2.3820	2.0334	2.6164		3.4553
O6	2.3820	1.2048	2.6164	2.0334	3.4553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.075	C1	C2	O6	121.438
C2	C1	H3	115.075	C2	C1	O5	121.438
H3	C1	O5	123.488	H4	C2	O6	123.488

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	0.398
2	C	0.398
3	H	0.153
4	H	0.153
5	O	-0.552
6	O	-0.552

	x	y	z
x	4.853	0.585	0.000
y	0.585	5.976	0.000
z	0.000	0.000	2.967

<r²>	75.094
(<r²>)^1/2	8.666

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)