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	hartrees
Energy at 0K	-226.551260
Energy at 298.15K
HF Energy	-226.551260
Nuclear repulsion energy	100.427251

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	2966	2864	0.00	227.97	0.29	0.44
2	A_g	1687	1629	0.00	35.06	0.55	0.71
3	A_g	1386	1339	0.00	16.89	0.57	0.72
4	A_g	1008	973	0.00	10.44	0.73	0.84
5	A_g	537	519	0.00	5.00	0.35	0.52
6	A_u	859	830	6.12	0.00	0.00	0.00
7	A_u	200	193	23.56	0.00	0.00	0.00
8	B_g	1104	1066	0.00	9.07	0.75	0.86
9	B_u	2964	2863	168.71	0.00	0.00	0.00
10	B_u	1682	1624	80.28	0.00	0.00	0.00
11	B_u	1344	1298	2.65	0.00	0.00	0.00
12	B_u	303	292	45.91	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.684
C2	0.330	-0.684
H3	-1.432	0.630
H4	1.432	-0.630
O5	0.330	1.730
O6	-0.330	-1.730

	C1	C2	H3	H4	O5	O6
C1		1.5193	1.1035	2.1981	1.2363	2.4143
C2	1.5193		2.1981	1.1035	2.4143	1.2363
H3	1.1035	2.1981		3.1290	2.0768	2.6049
H4	2.1981	1.1035	3.1290		2.6049	2.0768
O5	1.2363	2.4143	2.0768	2.6049		3.5223
O6	2.4143	1.2363	2.6049	2.0768	3.5223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.922	C1	C2	O6	122.027
C2	C1	H3	112.922	C2	C1	O5	122.027
H3	C1	O5	125.050	H4	C2	O6	125.050

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: TPSSh/3-21G*

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	0.178
2	C	0.178
3	H	0.213
4	H	0.213
5	O	-0.391
6	O	-0.391

	x	y	z
x	3.666	0.578	0.000
y	0.578	4.701	0.000
z	0.000	0.000	1.415

<r²>	76.510
(<r²>)^1/2	8.747

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)