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	hartrees
Energy at 0K	-44.335017
Energy at 298.15K
HF Energy	-44.335017
Nuclear repulsion energy	52.828182

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	3025	2930	0.00	221.73	0.29	0.45
2	A_g	1662	1610	0.00	70.74	0.34	0.50
3	A_g	1348	1305	0.00	16.52	0.51	0.68
4	A_g	1060	1027	0.00	12.91	0.72	0.84
5	A_g	545	527	0.00	5.83	0.41	0.58
6	A_u	809	783	14.80	0.00	0.00	0.00
7	A_u	152	147	43.48	0.00	0.00	0.00
8	B_g	1029	997	0.00	2.75	0.75	0.86
9	B_u	3032	2936	136.27	0.00	0.00	0.00
10	B_u	1642	1590	124.58	0.00	0.00	0.00
11	B_u	1315	1274	5.93	0.00	0.00	0.00
12	B_u	320	310	59.84	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.339	0.693
C2	0.339	-0.693
H3	-1.451	0.685
H4	1.451	-0.685
O5	0.339	1.745
O6	-0.339	-1.745

	C1	C2	H3	H4	O5	O6
C1		1.5430	1.1113	2.2591	1.2521	2.4379
C2	1.5430		2.2591	1.1113	2.4379	1.2521
H3	1.1113	2.2591		3.2087	2.0802	2.6723
H4	2.2591	1.1113	3.2087		2.6723	2.0802
O5	1.2521	2.4379	2.0802	2.6723		3.5554
O6	2.4379	1.2521	2.6723	2.0802	3.5554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.707	C1	C2	O6	121.077
C2	C1	H3	115.707	C2	C1	O5	121.077
H3	C1	O5	123.216	H4	C2	O6	123.216

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3LYP/CEP-31G

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	-0.131
2	C	-0.131
3	H	0.203
4	H	0.203
5	O	-0.072
6	O	-0.072

	x	y	z
x	3.520	0.855	0.000
y	0.855	5.405	0.000
z	0.000	0.000	1.858

<r²>	63.488
(<r²>)^1/2	7.968

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)