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	hartrees
Energy at 0K	-227.588911
Energy at 298.15K
HF Energy	-227.588911
Nuclear repulsion energy	101.972172

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	2986	2850	0.00	228.71	0.28	0.43
2	A_g	1858	1773	0.00	45.50	0.52	0.68
3	A_g	1385	1321	0.00	12.34	0.53	0.69
4	A_g	1090	1040	0.00	9.92	0.73	0.84
5	A_g	564	538	0.00	4.27	0.36	0.53
6	A_u	819	782	1.12	0.00	0.00	0.00
7	A_u	145	139	29.89	0.00	0.00	0.00
8	B_g	1079	1030	0.00	9.07	0.75	0.86
9	B_u	2981	2845	139.62	0.00	0.00	0.00
10	B_u	1852	1767	169.46	0.00	0.00	0.00
11	B_u	1340	1279	8.59	0.00	0.00	0.00
12	B_u	327	312	51.16	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.685
C2	0.328	-0.685
H3	-1.437	0.667
H4	1.437	-0.667
O5	0.328	1.695
O6	-0.328	-1.695

	C1	C2	H3	H4	O5	O6
C1		1.5186	1.1090	2.2234	1.2055	2.3800
C2	1.5186		2.2234	1.1090	2.3800	1.2055
H3	1.1090	2.2234		3.1688	2.0436	2.6094
H4	2.2234	1.1090	3.1688		2.6094	2.0436
O5	1.2055	2.3800	2.0436	2.6094		3.4539
O6	2.3800	1.2055	2.6094	2.0436	3.4539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.703	C1	C2	O6	121.351
C2	C1	H3	114.703	C2	C1	O5	121.351
H3	C1	O5	123.946	H4	C2	O6	123.946

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HSEh1PBE/6-31G**

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	0.223
2	C	0.223
3	H	0.132
4	H	0.132
5	O	-0.354
6	O	-0.354

	x	y	z
x	4.030	0.561	0.000
y	0.561	4.961	0.000
z	0.000	0.000	1.877

<r²>	74.501
(<r²>)^1/2	8.631

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)