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	hartrees
Energy at 0K	-227.504082
Energy at 298.15K
HF Energy	-227.504082
Nuclear repulsion energy	101.189755

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	3061	2928	0.00	215.40	0.27	0.42
2	A_g	1755	1679	0.00	49.53	0.49	0.66
3	A_g	1391	1330	0.00	14.14	0.52	0.68
4	A_g	1105	1057	0.00	10.23	0.75	0.86
5	A_g	579	554	0.00	5.22	0.39	0.56
6	A_u	843	806	5.73	0.00	0.00	0.00
7	A_u	167	160	35.97	0.00	0.00	0.00
8	B_g	1083	1036	0.00	8.83	0.75	0.86
9	B_u	3062	2929	105.02	0.00	0.00	0.00
10	B_u	1739	1664	118.49	0.00	0.00	0.00
11	B_u	1367	1308	4.33	0.00	0.00	0.00
12	B_u	341	326	57.31	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.332	0.672
C2	0.332	-0.672
H3	-1.432	0.660
H4	1.432	-0.660
O5	0.332	1.710
O6	-0.332	-1.710

	C1	C2	H3	H4	O5	O6
C1		1.4994	1.1002	2.2101	1.2313	2.3822
C2	1.4994		2.2101	1.1002	2.3822	1.2313
H3	1.1002	2.2101		3.1531	2.0522	2.6127
H4	2.2101	1.1002	3.1531		2.6127	2.0522
O5	1.2313	2.3822	2.0522	2.6127		3.4833
O6	2.3822	1.2313	2.6127	2.0522	3.4833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.607	C1	C2	O6	121.154
C2	C1	H3	115.607	C2	C1	O5	121.154
H3	C1	O5	123.239	H4	C2	O6	123.239

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	0.166
2	C	0.166
3	H	0.188
4	H	0.188
5	O	-0.354
6	O	-0.354

	x	y	z
x	3.760	0.824	0.000
y	0.824	5.054	0.000
z	0.000	0.000	1.630

<r²>	75.588
(<r²>)^1/2	8.694

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)