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	hartrees
Energy at 0K	-227.817591
Energy at 298.15K
HF Energy	-227.817591
Nuclear repulsion energy	102.456716

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	3005	2870	0.00	232.53	0.25	0.40
2	A_g	1879	1795	0.00	46.99	0.54	0.70
3	A_g	1389	1326	0.00	11.20	0.37	0.55
4	A_g	1097	1047	0.00	9.91	0.68	0.81
5	A_g	568	542	0.00	4.41	0.31	0.47
6	A_u	827	790	1.21	0.00	0.00	0.00
7	A_u	141	135	33.83	0.00	0.00	0.00
8	B_g	1097	1048	0.00	6.30	0.75	0.86
9	B_u	3001	2866	107.51	0.00	0.00	0.00
10	B_u	1866	1782	217.61	0.00	0.00	0.00
11	B_u	1343	1283	10.12	0.00	0.00	0.00
12	B_u	339	324	54.98	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.686
C2	0.328	-0.686
H3	-1.432	0.676
H4	1.432	-0.676
O5	0.328	1.686
O6	-0.328	-1.686

	C1	C2	H3	H4	O5	O6
C1		1.5213	1.1035	2.2253	1.1962	2.3723
C2	1.5213		2.2253	1.1035	2.3723	1.1962
H3	1.1035	2.2253		3.1663	2.0295	2.6069
H4	2.2253	1.1035	3.1663		2.6069	2.0295
O5	1.1962	2.3723	2.0295	2.6069		3.4356
O6	2.3723	1.1962	2.6069	2.0295	3.4356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.018	C1	C2	O6	121.150
C2	C1	H3	115.018	C2	C1	O5	121.150
H3	C1	O5	123.833	H4	C2	O6	123.833

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: M06-2X/cc-pVTZ

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	0.149
2	C	0.149
3	H	0.093
4	H	0.093
5	O	-0.242
6	O	-0.242

	x	y	z
x	4.404	0.542	0.000
y	0.542	5.296	0.000
z	0.000	0.000	2.465

<r²>	74.309
(<r²>)^1/2	8.620

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)