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	hartrees
Energy at 0K	-226.683087
Energy at 298.15K
HF Energy	-226.683087
Nuclear repulsion energy	103.502468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3156	3156	0.00
2	A_g	2022	2022	0.00
3	A_g	1496	1496	0.00
4	A_g	1174	1174	0.00
5	A_g	604	604	0.00
6	A_u	906	906	0.58
7	A_u	140	140	46.42
8	B_g	1204	1204	0.00
9	B_u	3155	3155	95.13
10	B_u	1987	1987	333.51
11	B_u	1455	1455	19.96
12	B_u	374	374	66.98

Atom	x (Å)	y (Å)
C1	-0.325	0.687
C2	0.325	-0.687
H3	-1.416	0.686
H4	1.416	-0.686
O5	0.325	1.670
O6	-0.325	-1.670

	C1	C2	H3	H4	O5	O6
C1		1.5205	1.0914	2.2175	1.1780	2.3574
C2	1.5205		2.2175	1.0914	2.3574	1.1780
H3	1.0914	2.2175		3.1472	1.9999	2.5965
H4	2.2175	1.0914	3.1472		2.5965	1.9999
O5	1.1780	2.3574	1.9999	2.5965		3.4027
O6	2.3574	1.1780	2.5965	1.9999	3.4027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.215	C1	C2	O6	121.243
C2	C1	H3	115.215	C2	C1	O5	121.243
H3	C1	O5	123.542	H4	C2	O6	123.542

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: ROHF/daug-cc-pVTZ

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	0.015
2	C	0.015
3	H	1.002
4	H	1.002
5	O	-1.017
6	O	-1.017

<r²>	73.530
(<r²>)^1/2	8.575

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: ROHF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)