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	hartrees
Energy at 0K	-227.792753
Energy at 298.15K
HF Energy	-227.792753
Nuclear repulsion energy	101.953030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2987	2863	0.00
2	A_g	1831	1754	0.00
3	A_g	1370	1313	0.00
4	A_g	1090	1044	0.00
5	A_g	561	537	0.00
6	A_u	813	779	2.11
7	A_u	125	120	34.94
8	B_g	1082	1037	0.00
9	B_u	2984	2860	117.90
10	B_u	1824	1748	205.44
11	B_u	1325	1270	6.88
12	B_u	334	320	52.32

Atom	x (Å)	y (Å)
C1	-0.328	0.686
C2	0.328	-0.686
H3	-1.440	0.677
H4	1.440	-0.677
O5	0.328	1.695
O6	-0.328	-1.695

	C1	C2	H3	H4	O5	O6
C1		1.5203	1.1117	2.2326	1.2046	2.3807
C2	1.5203		2.2326	1.1117	2.3807	1.2046
H3	1.1117	2.2326		3.1828	2.0406	2.6200
H4	2.2326	1.1117	3.1828		2.6200	2.0406
O5	1.2046	2.3807	2.0406	2.6200		3.4535
O6	2.3807	1.2046	2.6200	2.0406	3.4535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.171	C1	C2	O6	121.355
C2	C1	H3	115.171	C2	C1	O5	121.355
H3	C1	O5	123.474	H4	C2	O6	123.474

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.577
2	C	0.577
3	H	-0.122
4	H	-0.122
5	O	-0.455
6	O	-0.455

	x	y	z
x	4.906	0.590	0.000
y	0.590	6.010	0.000
z	0.000	0.000	2.989

<r²>	74.957
(<r²>)^1/2	8.658

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)