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	hartrees
Energy at 0K	-227.676331
Energy at 298.15K
HF Energy	-227.676331
Nuclear repulsion energy	102.334228

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	2960	2847	0.00	265.22	0.23	0.38
2	A_g	1832	1762	0.00	61.36	0.47	0.64
3	A_g	1379	1326	0.00	8.79	0.30	0.46
4	A_g	1083	1042	0.00	9.13	0.70	0.83
5	A_g	560	538	0.00	4.02	0.19	0.31
6	A_u	813	782	2.00	0.00	0.00	0.00
7	A_u	126	121	34.14	0.00	0.00	0.00
8	B_g	1088	1046	0.00	3.91	0.75	0.86
9	B_u	2957	2844	120.37	0.00	0.00	0.00
10	B_u	1830	1760	207.86	0.00	0.00	0.00
11	B_u	1336	1285	7.05	0.00	0.00	0.00
12	B_u	335	322	51.33	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.685
C2	0.327	-0.685
H3	-1.433	0.675
H4	1.433	-0.675
O5	0.327	1.690
O6	-0.327	-1.690

	C1	C2	H3	H4	O5	O6
C1		1.5183	1.1066	2.2240	1.1984	2.3753
C2	1.5183		2.2240	1.1066	2.3753	1.1984
H3	1.1066	2.2240		3.1680	2.0317	2.6107
H4	2.2240	1.1066	3.1680		2.6107	2.0317
O5	1.1984	2.3753	2.0317	2.6107		3.4425
O6	2.3753	1.1984	2.6107	2.0317	3.4425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.931	C1	C2	O6	121.482
C2	C1	H3	114.931	C2	C1	O5	121.482
H3	C1	O5	123.587	H4	C2	O6	123.587

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HSEh1PBE/aug-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	0.059
2	C	0.059
3	H	0.435
4	H	0.435
5	O	-0.494
6	O	-0.494

	x	y	z
x	4.969	0.553	0.000
y	0.553	5.997	0.000
z	0.000	0.000	3.065

<r²>	74.557
(<r²>)^1/2	8.635

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)