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	hartrees
Energy at 0K	-227.725053
Energy at 298.15K
HF Energy	-227.725053
Nuclear repulsion energy	102.073337

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	3020	2870	0.00	225.73	0.28	0.44
2	A_g	1898	1804	0.00	41.43	0.54	0.70
3	A_g	1387	1318	0.00	12.63	0.52	0.68
4	A_g	1095	1041	0.00	10.30	0.69	0.81
5	A_g	569	541	0.00	4.61	0.36	0.53
6	A_u	825	784	1.40	0.00	0.00	0.00
7	A_u	155	147	31.36	0.00	0.00	0.00
8	B_g	1084	1030	0.00	9.93	0.75	0.86
9	B_u	3014	2865	124.29	0.00	0.00	0.00
10	B_u	1885	1791	188.36	0.00	0.00	0.00
11	B_u	1341	1275	12.67	0.00	0.00	0.00
12	B_u	331	315	53.68	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.686
C2	0.330	-0.686
H3	-1.437	0.673
H4	1.437	-0.673
O5	0.330	1.691
O6	-0.330	-1.691

	C1	C2	H3	H4	O5	O6
C1		1.5235	1.1068	2.2301	1.2029	2.3777
C2	1.5235		2.2301	1.1068	2.3777	1.2029
H3	1.1068	2.2301		3.1742	2.0398	2.6109
H4	2.2301	1.1068	3.1742		2.6109	2.0398
O5	1.2029	2.3777	2.0398	2.6109		3.4467
O6	2.3777	1.2029	2.6109	2.0398	3.4467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.041	C1	C2	O6	120.958
C2	C1	H3	115.041	C2	C1	O5	120.958
H3	C1	O5	124.002	H4	C2	O6	124.002

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: M06-2X/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	0.232
2	C	0.232
3	H	0.132
4	H	0.132
5	O	-0.364
6	O	-0.364

	x	y	z
x	4.040	0.576	0.000
y	0.576	4.854	0.000
z	0.000	0.000	1.865

<r²>	74.426
(<r²>)^1/2	8.627

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)