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	hartrees
Energy at 0K	-227.624765
Energy at 298.15K
HF Energy	-227.624765
Nuclear repulsion energy	102.241693

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	2971	2847	0.00	267.62	0.28	0.44
2	A_g	1854	1777	0.00	51.12	0.61	0.76
3	A_g	1389	1332	0.00	12.97	0.50	0.67
4	A_g	1084	1039	0.00	9.92	0.73	0.84
5	A_g	564	540	0.00	4.52	0.36	0.53
6	A_u	815	782	0.89	0.00	0.00	0.00
7	A_u	141	135	30.06	0.00	0.00	0.00
8	B_g	1078	1033	0.00	8.77	0.75	0.86
9	B_u	2965	2842	169.74	0.00	0.00	0.00
10	B_u	1848	1771	201.11	0.00	0.00	0.00
11	B_u	1341	1285	7.56	0.00	0.00	0.00
12	B_u	330	317	51.39	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.326	0.687
C2	0.326	-0.687
H3	-1.435	0.674
H4	1.435	-0.674
O5	0.326	1.693
O6	-0.326	-1.693

	C1	C2	H3	H4	O5	O6
C1		1.5201	1.1090	2.2246	1.1984	2.3797
C2	1.5201		2.2246	1.1090	2.3797	1.1984
H3	1.1090	2.2246		3.1697	2.0340	2.6134
H4	2.2246	1.1090	3.1697		2.6134	2.0340
O5	1.1984	2.3797	2.0340	2.6134		3.4478
O6	2.3797	1.1984	2.6134	2.0340	3.4478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.685	C1	C2	O6	121.720
C2	C1	H3	114.685	C2	C1	O5	121.720
H3	C1	O5	123.595	H4	C2	O6	123.595

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBE1PBE/6-311G*

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	0.050
2	C	0.050
3	H	0.198
4	H	0.198
5	O	-0.248
6	O	-0.248

	x	y	z
x	4.243	0.557	0.000
y	0.557	5.023	0.000
z	0.000	0.000	2.005

<r²>	74.531
(<r²>)^1/2	8.633

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)