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	hartrees
Energy at 0K	-227.701512
Energy at 298.15K
HF Energy	-227.701512
Nuclear repulsion energy	101.272918

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	2848	2848	0.00	252.20	0.28	0.44
2	A_g	1758	1758	0.00	44.72	0.50	0.66
3	A_g	1353	1353	0.00	13.76	0.54	0.70
4	A_g	1026	1026	0.00	10.52	0.72	0.84
5	A_g	531	531	0.00	4.72	0.32	0.49
6	A_u	785	785	0.42	0.00	0.00	0.00
7	A_u	128	128	23.95	0.00	0.00	0.00
8	B_g	1047	1047	0.00	8.06	0.75	0.86
9	B_u	2840	2840	200.68	0.00	0.00	0.00
10	B_u	1762	1762	154.22	0.00	0.00	0.00
11	B_u	1307	1307	7.40	0.00	0.00	0.00
12	B_u	316	316	43.22	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.694
C2	0.327	-0.694
H3	-1.444	0.667
H4	1.444	-0.667
O5	0.327	1.711
O6	-0.327	-1.711

	C1	C2	H3	H4	O5	O6
C1		1.5357	1.1170	2.2346	1.2095	2.4058
C2	1.5357		2.2346	1.1170	2.4058	1.2095
H3	1.1170	2.2346		3.1817	2.0563	2.6277
H4	2.2346	1.1170	3.1817		2.6277	2.0563
O5	1.2095	2.4058	2.0563	2.6277		3.4848
O6	2.4058	1.2095	2.6277	2.0563	3.4848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.854	C1	C2	O6	121.966
C2	C1	H3	113.854	C2	C1	O5	121.966
H3	C1	O5	124.180	H4	C2	O6	124.180

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B97D3/6-31G(2df,p)

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	0.095
2	C	0.095
3	H	0.108
4	H	0.108
5	O	-0.202
6	O	-0.202

	x	y	z
x	4.425	0.357	0.000
y	0.357	5.341	0.000
z	0.000	0.000	2.284

<r²>	75.424
(<r²>)^1/2	8.685

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)