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	hartrees
Energy at 0K	-227.645387
Energy at 298.15K
HF Energy	-227.645387
Nuclear repulsion energy	102.246722

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	2967	2847	0.00	270.24	0.28	0.44
2	A_g	1850	1775	0.00	51.51	0.62	0.76
3	A_g	1389	1333	0.00	13.06	0.50	0.66
4	A_g	1083	1039	0.00	9.96	0.73	0.84
5	A_g	563	541	0.00	4.53	0.36	0.53
6	A_u	816	783	0.88	0.00	0.00	0.00
7	A_u	141	135	30.11	0.00	0.00	0.00
8	B_g	1078	1035	0.00	8.78	0.75	0.86
9	B_u	2962	2842	172.25	0.00	0.00	0.00
10	B_u	1844	1770	201.09	0.00	0.00	0.00
11	B_u	1341	1287	7.36	0.00	0.00	0.00
12	B_u	331	317	51.58	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.326	0.687
C2	0.326	-0.687
H3	-1.434	0.673
H4	1.434	-0.673
O5	0.326	1.693
O6	-0.326	-1.693

	C1	C2	H3	H4	O5	O6
C1		1.5198	1.1089	2.2240	1.1985	2.3795
C2	1.5198		2.2240	1.1089	2.3795	1.1985
H3	1.1089	2.2240		3.1689	2.0340	2.6129
H4	2.2240	1.1089	3.1689		2.6129	2.0340
O5	1.1985	2.3795	2.0340	2.6129		3.4477
O6	2.3795	1.1985	2.6129	2.0340	3.4477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.667	C1	C2	O6	121.726
C2	C1	H3	114.667	C2	C1	O5	121.726
H3	C1	O5	123.607	H4	C2	O6	123.607

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HSEh1PBE/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	0.049
2	C	0.049
3	H	0.198
4	H	0.198
5	O	-0.247
6	O	-0.247

	x	y	z
x	4.249	0.557	0.000
y	0.557	5.030	0.000
z	0.000	0.000	2.007

<r²>	74.531
(<r²>)^1/2	8.633

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)