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	hartrees
Energy at 0K	-224.752870
Energy at 298.15K
HF Energy	-224.752870
Nuclear repulsion energy	99.157380

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	3304	3304	0.00	95.01	0.34	0.51
2	A_g	1909	1909	0.00	21.31	0.24	0.38
3	A_g	1466	1466	0.00	17.79	0.75	0.86
4	A_g	1075	1075	0.00	8.68	0.61	0.76
5	A_g	565	565	0.00	3.42	0.44	0.61
6	A_u	798	798	4.92	0.00	0.00	0.00
7	A_u	150	150	10.43	0.00	0.00	0.00
8	B_g	1044	1044	0.00	3.41	0.75	0.86
9	B_u	3306	3306	33.03	0.00	0.00	0.00
10	B_u	1884	1884	17.20	0.00	0.00	0.00
11	B_u	1416	1416	38.79	0.00	0.00	0.00
12	B_u	325	325	19.75	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.706
C2	0.330	-0.706
H3	-1.448	0.680
H4	1.448	-0.680
O5	0.330	1.756
O6	-0.330	-1.756

	C1	C2	H3	H4	O5	O6
C1		1.5597	1.1182	2.2552	1.2406	2.4628
C2	1.5597		2.2552	1.1182	2.4628	1.2406
H3	1.1182	2.2552		3.2000	2.0789	2.6807
H4	2.2552	1.1182	3.2000		2.6807	2.0789
O5	1.2406	2.4628	2.0789	2.6807		3.5744
O6	2.4628	1.2406	2.6807	2.0789	3.5744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.711	C1	C2	O6	122.759
C2	C1	H3	113.711	C2	C1	O5	122.759
H3	C1	O5	123.530	H4	C2	O6	123.530

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: M06-2X/STO-3G

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	0.080
2	C	0.080
3	H	0.073
4	H	0.073
5	O	-0.153
6	O	-0.153

	x	y	z
x	2.109	0.523	0.000
y	0.523	3.176	0.000
z	0.000	0.000	0.709

<r²>	76.911
(<r²>)^1/2	8.770

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)