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	hartrees
Energy at 0K	-226.474577
Energy at 298.15K
HF Energy	-226.474577
Nuclear repulsion energy	101.097160

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	3021	3021	0.00	206.51	0.29	0.44
2	A_g	1776	1776	0.00	32.92	0.58	0.73
3	A_g	1402	1402	0.00	15.15	0.58	0.73
4	A_g	1034	1034	0.00	8.85	0.71	0.83
5	A_g	556	556	0.00	4.83	0.34	0.51
6	A_u	875	875	5.91	0.00	0.00	0.00
7	A_u	203	203	27.50	0.00	0.00	0.00
8	B_g	1128	1128	0.00	9.53	0.75	0.86
9	B_u	3020	3020	131.76	0.00	0.00	0.00
10	B_u	1762	1762	95.83	0.00	0.00	0.00
11	B_u	1364	1364	2.76	0.00	0.00	0.00
12	B_u	323	323	50.94	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.684
C2	0.328	-0.684
H3	-1.428	0.635
H4	1.428	-0.635
O5	0.328	1.717
O6	-0.328	-1.717

	C1	C2	H3	H4	O5	O6
C1		1.5174	1.1007	2.1964	1.2240	2.4011
C2	1.5174		2.1964	1.1007	2.4011	1.2240
H3	1.1007	2.1964		3.1255	2.0626	2.5967
H4	2.1964	1.1007	3.1255		2.5967	2.0626
O5	1.2240	2.4011	2.0626	2.5967		3.4964
O6	2.4011	1.2240	2.5967	2.0626	3.4964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.093	C1	C2	O6	121.935
C2	C1	H3	113.093	C2	C1	O5	121.935
H3	C1	O5	124.972	H4	C2	O6	124.972

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: wB97X-D/3-21G

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	0.178
2	C	0.178
3	H	0.222
4	H	0.222
5	O	-0.400
6	O	-0.400

	x	y	z
x	3.558	0.626	0.000
y	0.626	4.460	0.000
z	0.000	0.000	1.394

<r²>	75.763
(<r²>)^1/2	8.704

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)