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	hartrees
Energy at 0K	-227.566125
Energy at 298.15K
HF Energy	-227.566125
Nuclear repulsion energy	101.958727

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	3004	2863	0.00	223.54	0.28	0.44
2	A_g	1863	1776	0.00	45.59	0.52	0.68
3	A_g	1392	1326	0.00	12.45	0.53	0.69
4	A_g	1094	1043	0.00	9.70	0.73	0.84
5	A_g	565	538	0.00	4.24	0.37	0.54
6	A_u	818	780	1.11	0.00	0.00	0.00
7	A_u	145	139	29.96	0.00	0.00	0.00
8	B_g	1078	1027	0.00	9.03	0.75	0.86
9	B_u	2998	2858	142.55	0.00	0.00	0.00
10	B_u	1856	1769	170.96	0.00	0.00	0.00
11	B_u	1348	1285	9.04	0.00	0.00	0.00
12	B_u	330	314	51.07	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.685
C2	0.328	-0.685
H3	-1.437	0.669
H4	1.437	-0.669
O5	0.328	1.696
O6	-0.328	-1.696

	C1	C2	H3	H4	O5	O6
C1		1.5192	1.1088	2.2249	1.2054	2.3810
C2	1.5192		2.2249	1.1088	2.3810	1.2054
H3	1.1088	2.2249		3.1703	2.0420	2.6123
H4	2.2249	1.1088	3.1703		2.6123	2.0420
O5	1.2054	2.3810	2.0420	2.6123		3.4549
O6	2.3810	1.2054	2.6123	2.0420	3.4549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.792	C1	C2	O6	121.404
C2	C1	H3	114.792	C2	C1	O5	121.404
H3	C1	O5	123.803	H4	C2	O6	123.803

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBE1PBE/6-31G**

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	0.173
2	C	0.173
3	H	0.173
4	H	0.173
5	O	-0.346
6	O	-0.346

	x	y	z
x	3.990	0.564	0.000
y	0.564	4.939	0.000
z	0.000	0.000	1.851

<r²>	74.545
(<r²>)^1/2	8.634

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)