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	hartrees
Energy at 0K	-43.388429
Energy at 298.15K
HF Energy	-43.388429
Nuclear repulsion energy	54.049320

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	3246	2962	0.00	175.28	0.29	0.44
2	A_g	1910	1743	0.00	103.21	0.36	0.53
3	A_g	1482	1352	0.00	14.69	0.52	0.68
4	A_g	1185	1081	0.00	11.86	0.71	0.83
5	A_g	611	558	0.00	5.02	0.37	0.54
6	A_u	906	827	3.96	0.00	0.00	0.00
7	A_u	154	141	57.44	0.00	0.00	0.00
8	B_g	1159	1057	0.00	10.92	0.75	0.86
9	B_u	3248	2964	66.39	0.00	0.00	0.00
10	B_u	1842	1680	254.58	0.00	0.00	0.00
11	B_u	1455	1328	18.86	0.00	0.00	0.00
12	B_u	373	340	76.85	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.334	0.681
C2	0.334	-0.681
H3	-1.419	0.685
H4	1.419	-0.685
O5	0.334	1.704
O6	-0.334	-1.704

	C1	C2	H3	H4	O5	O6
C1		1.5170	1.0858	2.2224	1.2208	2.3849
C2	1.5170		2.2224	1.0858	2.3849	1.2208
H3	1.0858	2.2224		3.1520	2.0274	2.6238
H4	2.2224	1.0858	3.1520		2.6238	2.0274
O5	1.2208	2.3849	2.0274	2.6238		3.4720
O6	2.3849	1.2208	2.6238	2.0274	3.4720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	116.282	C1	C2	O6	120.792
C2	C1	H3	116.282	C2	C1	O5	120.792
H3	C1	O5	122.926	H4	C2	O6	122.926

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HF/CEP-121G

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	0.075
2	C	0.075
3	H	0.152
4	H	0.152
5	O	-0.228
6	O	-0.228

	x	y	z
x	3.766	1.152	0.000
y	1.152	5.184	0.000
z	0.000	0.000	1.962

<r²>	61.653
(<r²>)^1/2	7.852

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)