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	hartrees
Energy at 0K	-227.919054
Energy at 298.15K
HF Energy	-227.919054
Nuclear repulsion energy	101.872340

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	2939	2939	0.00	272.87	0.25	0.40
2	A_g	1779	1779	0.00	58.10	0.50	0.66
3	A_g	1381	1381	0.00	11.71	0.38	0.55
4	A_g	1063	1063	0.00	11.31	0.73	0.84
5	A_g	546	546	0.00	4.36	0.30	0.46
6	A_u	808	808	1.70	0.00	0.00	0.00
7	A_u	123	123	30.98	0.00	0.00	0.00
8	B_g	1074	1074	0.00	5.97	0.75	0.86
9	B_u	2934	2934	143.57	0.00	0.00	0.00
10	B_u	1779	1779	187.81	0.00	0.00	0.00
11	B_u	1336	1336	7.91	0.00	0.00	0.00
12	B_u	322	322	49.02	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.687
C2	0.328	-0.687
H3	-1.435	0.678
H4	1.435	-0.678
O5	0.328	1.698
O6	-0.328	-1.698

	C1	C2	H3	H4	O5	O6
C1		1.5230	1.1065	2.2293	1.2055	2.3857
C2	1.5230		2.2293	1.1065	2.3857	1.2055
H3	1.1065	2.2293		3.1731	2.0369	2.6211
H4	2.2293	1.1065	3.1731		2.6211	2.0369
O5	1.2055	2.3857	2.0369	2.6211		3.4598
O6	2.3857	1.2055	2.6211	2.0369	3.4598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.030	C1	C2	O6	121.498
C2	C1	H3	115.030	C2	C1	O5	121.498
H3	C1	O5	123.472	H4	C2	O6	123.472

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: TPSSh/Def2TZVPP

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	0.163
2	C	0.163
3	H	0.054
4	H	0.054
5	O	-0.217
6	O	-0.217

	x	y	z
x	4.653	0.565	0.000
y	0.565	5.751	0.000
z	0.000	0.000	2.638

<r²>	74.991
(<r²>)^1/2	8.660

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)