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	hartrees
Energy at 0K	-227.811226
Energy at 298.15K
HF Energy	-227.811226
Nuclear repulsion energy	102.348909

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	3014	2852	0.00	225.47	0.26	0.41
2	A_g	1882	1781	0.00	53.29	0.46	0.63
3	A_g	1398	1323	0.00	10.63	0.45	0.62
4	A_g	1087	1029	0.00	10.42	0.69	0.82
5	A_g	567	536	0.00	4.38	0.36	0.52
6	A_u	825	780	1.58	0.00	0.00	0.00
7	A_u	143	135	36.89	0.00	0.00	0.00
8	B_g	1084	1026	0.00	7.42	0.75	0.86
9	B_u	3011	2849	99.35	0.00	0.00	0.00
10	B_u	1868	1767	229.39	0.00	0.00	0.00
11	B_u	1353	1280	11.74	0.00	0.00	0.00
12	B_u	343	324	55.36	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.329	0.688
C2	0.329	-0.688
H3	-1.433	0.682
H4	1.433	-0.682
O5	0.329	1.688
O6	-0.329	-1.688

	C1	C2	H3	H4	O5	O6
C1		1.5252	1.1040	2.2318	1.1966	2.3760
C2	1.5252		2.2318	1.1040	2.3760	1.1966
H3	1.1040	2.2318		3.1739	2.0283	2.6148
H4	2.2318	1.1040	3.1739		2.6148	2.0283
O5	1.1966	2.3760	2.0283	2.6148		3.4392
O6	2.3760	1.1966	2.6148	2.0283	3.4392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.240	C1	C2	O6	121.133
C2	C1	H3	115.240	C2	C1	O5	121.133
H3	C1	O5	123.627	H4	C2	O6	123.627

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: M06-2X/TZVP

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	0.154
2	C	0.154
3	H	0.113
4	H	0.113
5	O	-0.268
6	O	-0.268

	x	y	z
x	4.328	0.744	0.000
y	0.744	5.384	0.000
z	0.000	0.000	2.322

<r²>	74.631
(<r²>)^1/2	8.639

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: M06-2X/TZVP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)