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	hartrees
Energy at 0K	-227.869475
Energy at 298.15K
HF Energy	-227.869475
Nuclear repulsion energy	100.912990

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	2840	2833	0.00	308.64	0.26	0.42
2	A_g	1705	1700	0.00	59.64	0.53	0.69
3	A_g	1348	1345	0.00	14.02	0.46	0.63
4	A_g	1003	1000	0.00	13.71	0.74	0.85
5	A_g	523	522	0.00	4.87	0.35	0.52
6	A_u	784	782	1.62	0.00	0.00	0.00
7	A_u	121	121	30.00	0.00	0.00	0.00
8	B_g	1027	1025	0.00	9.00	0.75	0.86
9	B_u	2835	2828	172.70	0.00	0.00	0.00
10	B_u	1711	1707	174.56	0.00	0.00	0.00
11	B_u	1305	1302	5.29	0.00	0.00	0.00
12	B_u	332	332	46.78	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.695
C2	0.330	-0.695
H3	-1.445	0.683
H4	1.445	-0.683
O5	0.330	1.717
O6	-0.330	-1.717

	C1	C2	H3	H4	O5	O6
C1		1.5387	1.1152	2.2465	1.2160	2.4120
C2	1.5387		2.2465	1.1152	2.4120	1.2160
H3	1.1152	2.2465		3.1959	2.0539	2.6460
H4	2.2465	1.1152	3.1959		2.6460	2.0539
O5	1.2160	2.4120	2.0539	2.6460		3.4965
O6	2.4120	1.2160	2.6460	2.0539	3.4965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.730	C1	C2	O6	121.793
C2	C1	H3	114.730	C2	C1	O5	121.793
H3	C1	O5	123.477	H4	C2	O6	123.477

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: BLYP/TZVP

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	0.120
2	C	0.120
3	H	0.086
4	H	0.086
5	O	-0.206
6	O	-0.206

	x	y	z
x	4.793	0.624	0.000
y	0.624	5.879	0.000
z	0.000	0.000	2.440

<r²>	76.563
(<r²>)^1/2	8.750

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)