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	hartrees
Energy at 0K	-226.697518
Energy at 298.15K
HF Energy	-226.697518
Nuclear repulsion energy	103.590973

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	3154	2866	0.00	202.56	0.23	0.38
2	A_g	2023	1838	0.00	67.22	0.38	0.55
3	A_g	1499	1362	0.00	7.38	0.29	0.45
4	A_g	1175	1067	0.00	8.67	0.62	0.77
5	A_g	605	550	0.00	3.86	0.19	0.31
6	A_u	907	824	0.56	0.00	0.00	0.00
7	A_u	142	129	46.27	0.00	0.00	0.00
8	B_g	1206	1096	0.00	3.63	0.75	0.86
9	B_u	3154	2865	96.95	0.00	0.00	0.00
10	B_u	1989	1807	334.75	0.00	0.00	0.00
11	B_u	1459	1325	20.21	0.00	0.00	0.00
12	B_u	375	341	66.89	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.324	0.688
C2	0.324	-0.688
H3	-1.416	0.686
H4	1.416	-0.686
O5	0.324	1.669
O6	-0.324	-1.669

	C1	C2	H3	H4	O5	O6
C1		1.5206	1.0913	2.2170	1.1762	2.3562
C2	1.5206		2.2170	1.0913	2.3562	1.1762
H3	1.0913	2.2170		3.1464	1.9984	2.5953
H4	2.2170	1.0913	3.1464		2.5953	1.9984
O5	1.1762	2.3562	1.9984	2.5953		3.3997
O6	2.3562	1.1762	2.5953	1.9984	3.3997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.182	C1	C2	O6	121.254
C2	C1	H3	115.182	C2	C1	O5	121.254
H3	C1	O5	123.563	H4	C2	O6	123.563

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HF/aug-cc-pVQZ

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	0.080
2	C	0.080
3	H	0.511
4	H	0.511
5	O	-0.590
6	O	-0.590

	x	y	z
x	4.429	0.620	0.000
y	0.620	5.448	0.000
z	0.000	0.000	2.907

<r²>	73.434
(<r²>)^1/2	8.569

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)