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	hartrees
Energy at 0K	-227.758385
Energy at 298.15K
HF Energy	-227.506154
Nuclear repulsion energy	101.963601

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	2983	2983	0.00	256.56	0.25	0.39
2	A_g	1776	1776	0.00	46.98	0.51	0.68
3	A_g	1388	1388	0.00	12.46	0.34	0.51
4	A_g	1083	1083	0.00	9.84	0.71	0.83
5	A_g	556	556	0.00	4.71	0.29	0.45
6	A_u	825	825	1.42	0.00	0.00	0.00
7	A_u	130	130	32.54	0.00	0.00	0.00
8	B_g	1082	1082	0.00	5.76	0.75	0.86
9	B_u	2979	2979	124.60	0.00	0.25	0.39
10	B_u	1766	1766	168.49	0.00	0.50	0.67
11	B_u	1346	1346	6.56	0.00	0.00	0.00
12	B_u	337	337	51.21	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.685
C2	0.328	-0.685
H3	-1.430	0.674
H4	1.430	-0.674
O5	0.328	1.697
O6	-0.328	-1.697

	C1	C2	H3	H4	O5	O6
C1		1.5197	1.1025	2.2223	1.2058	2.3829
C2	1.5197		2.2223	1.1025	2.3829	1.2058
H3	1.1025	2.2223		3.1621	2.0345	2.6149
H4	2.2223	1.1025	3.1621		2.6149	2.0345
O5	1.2058	2.3829	2.0345	2.6149		3.4576
O6	2.3829	1.2058	2.6149	2.0345	3.4576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.951	C1	C2	O6	121.493
C2	C1	H3	114.951	C2	C1	O5	121.493
H3	C1	O5	123.556	H4	C2	O6	123.556

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B2PLYP/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	0.148
2	C	0.148
3	H	0.087
4	H	0.087
5	O	-0.235
6	O	-0.235

	x	y	z
x	4.574	0.591	0.000
y	0.591	5.603	0.000
z	0.000	0.000	2.637

<r²>	75.031
(<r²>)^1/2	8.662

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)