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	hartrees
Energy at 0K	-227.745172
Energy at 298.15K
HF Energy	-227.745172
Nuclear repulsion energy	101.778637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2944	2841	0.00
2	A_g	1834	1770	0.00
3	A_g	1362	1314	0.00
4	A_g	1077	1039	0.00
5	A_g	559	539	0.00
6	A_u	814	786	0.48
7	A_u	144	139	26.23
8	B_g	1077	1039	0.00
9	B_u	2936	2833	162.10
10	B_u	1827	1763	185.69
11	B_u	1311	1265	6.24
12	B_u	324	312	48.20

Atom	x (Å)	y (Å)
C1	-0.327	0.687
C2	0.327	-0.687
H3	-1.445	0.663
H4	1.445	-0.663
O5	0.327	1.700
O6	-0.327	-1.700

	C1	C2	H3	H4	O5	O6
C1		1.5219	1.1183	2.2281	1.2056	2.3869
C2	1.5219		2.2281	1.1183	2.3869	1.2056
H3	1.1183	2.2281		3.1802	2.0529	2.6144
H4	2.2281	1.1183	3.1802		2.6144	2.0529
O5	1.2056	2.3869	2.0529	2.6144		3.4620
O6	2.3869	1.2056	2.6144	2.0529	3.4620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.244	C1	C2	O6	121.689
C2	C1	H3	114.244	C2	C1	O5	121.689
H3	C1	O5	124.067	H4	C2	O6	124.067

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3PW91/cc-pVDZ

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	0.129
2	C	0.129
3	H	0.034
4	H	0.034
5	O	-0.163
6	O	-0.163

	x	y	z
x	4.267	0.470	0.000
y	0.470	4.960	0.000
z	0.000	0.000	1.936

<r²>	74.775
(<r²>)^1/2	8.647

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)