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	hartrees
Energy at 0K	-227.757126
Energy at 298.15K
HF Energy	-227.499382
Nuclear repulsion energy	101.907175

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	2984	2867	0.00	259.70	0.23	0.38
2	A_g	1769	1700	0.00	53.62	0.44	0.61
3	A_g	1384	1330	0.00	10.56	0.27	0.42
4	A_g	1083	1041	0.00	8.94	0.67	0.81
5	A_g	555	534	0.00	4.60	0.18	0.31
6	A_u	820	788	2.13	0.00	0.00	0.00
7	A_u	127	122	34.71	0.00	0.00	0.00
8	B_g	1081	1039	0.00	3.71	0.75	0.86
9	B_u	2980	2864	112.18	0.00	0.23	0.38
10	B_u	1760	1691	177.94	0.00	0.40	0.58
11	B_u	1345	1292	6.39	0.00	0.23	0.38
12	B_u	338	325	51.20	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		1.5196	1.1023	2.2236	1.2072	2.3832
C2	1.5196		2.2236	1.1023	2.3832	1.2072
H3	1.1023	2.2236		3.1638	2.0348	2.6166
H4	2.2236	1.1023	3.1638		2.6166	2.0348
O5	1.2072	2.3832	2.0348	2.6166		3.4590
O6	2.3832	1.2072	2.6166	2.0348	3.4590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.084	C1	C2	O6	121.432
C2	C1	H3	115.084	C2	C1	O5	121.432
H3	C1	O5	123.483	H4	C2	O6	123.483

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP/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	0.006
2	C	0.006
3	H	0.496
4	H	0.496
5	O	-0.502
6	O	-0.502

	x	y	z
x	4.973	0.571	0.000
y	0.571	6.063	0.000
z	0.000	0.000	3.100

<r²>	75.178
(<r²>)^1/2	8.671

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)