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	hartrees
Energy at 0K	-227.757910
Energy at 298.15K
HF Energy	-227.499716
Nuclear repulsion energy	101.906515

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	2982	2982	0.00	259.68	0.23	0.38
2	A_g	1769	1769	0.00	53.88	0.44	0.61
3	A_g	1383	1383	0.00	10.47	0.27	0.43
4	A_g	1082	1082	0.00	8.99	0.67	0.80
5	A_g	555	555	0.00	4.63	0.18	0.31
6	A_u	819	819	2.07	0.00	0.68	0.81
7	A_u	126	126	34.50	0.00	0.00	0.00
8	B_g	1079	1079	0.00	3.81	0.75	0.86
9	B_u	2978	2978	112.28	0.00	0.23	0.38
10	B_u	1760	1760	177.54	0.00	0.64	0.78
11	B_u	1343	1343	6.36	0.00	0.38	0.00
12	B_u	338	338	51.10	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.685
C2	0.328	-0.685
H3	-1.431	0.675
H4	1.431	-0.675
O5	0.328	1.698
O6	-0.328	-1.698

	C1	C2	H3	H4	O5	O6
C1		1.5197	1.1024	2.2238	1.2071	2.3832
C2	1.5197		2.2238	1.1024	2.3832	1.2071
H3	1.1024	2.2238		3.1642	2.0349	2.6168
H4	2.2238	1.1024	3.1642		2.6168	2.0349
O5	1.2071	2.3832	2.0349	2.6168		3.4589
O6	2.3832	1.2071	2.6168	2.0349	3.4589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.089	C1	C2	O6	121.428
C2	C1	H3	115.089	C2	C1	O5	121.428
H3	C1	O5	123.483	H4	C2	O6	123.483

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP/daug-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	0.005
2	C	0.005
3	H	0.871
4	H	0.871
5	O	-0.876
6	O	-0.876

	x	y	z
x	4.997	0.565	0.000
y	0.565	6.071	0.000
z	0.000	0.000	3.135

<r²>	75.175
(<r²>)^1/2	8.670

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)