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	hartrees
Energy at 0K	-227.661884
Energy at 298.15K
HF Energy	-227.444057
Nuclear repulsion energy	101.354144

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	2996	2996	0.00	266.33	0.23	0.38
2	A_g	1757	1757	0.00	54.46	0.46	0.63
3	A_g	1367	1367	0.00	10.54	0.26	0.41
4	A_g	1087	1087	0.00	9.14	0.67	0.80
5	A_g	555	555	0.00	4.70	0.19	0.32
6	A_u	816	816	2.28	0.00	0.00	0.00
7	A_u	127	127	34.74	0.00	0.00	0.00
8	B_g	1071	1071	0.00	4.19	0.75	0.86
9	B_u	2992	2992	113.68	0.00	0.23	0.37
10	B_u	1744	1744	172.66	0.00	0.00	0.00
11	B_u	1326	1326	5.68	0.00	0.00	0.00
12	B_u	339	339	51.70	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.686
C2	0.330	-0.686
H3	-1.442	0.678
H4	1.442	-0.678
O5	0.330	1.706
O6	-0.330	-1.706

	C1	C2	H3	H4	O5	O6
C1		1.5235	1.1113	2.2365	1.2153	2.3925
C2	1.5235		2.2365	1.1113	2.3925	1.2153
H3	1.1113	2.2365		3.1864	2.0488	2.6305
H4	2.2365	1.1113	3.1864		2.6305	2.0488
O5	1.2153	2.3925	2.0488	2.6305		3.4758
O6	2.3925	1.2153	2.6305	2.0488	3.4758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.285	C1	C2	O6	121.342
C2	C1	H3	115.285	C2	C1	O5	121.342
H3	C1	O5	123.373	H4	C2	O6	123.373

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP/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	0.629
2	C	0.629
3	H	-0.188
4	H	-0.188
5	O	-0.440
6	O	-0.440

	x	y	z
x	4.983	0.608	0.000
y	0.608	6.112	0.000
z	0.000	0.000	3.036

<r²>	75.856
(<r²>)^1/2	8.710

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)