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	hartrees
Energy at 0K	-227.756046
Energy at 298.15K
HF Energy	-227.756046
Nuclear repulsion energy	102.131143

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	2970	2855	0.00	278.00	0.27	0.43
2	A_g	1861	1789	0.00	46.62	0.63	0.77
3	A_g	1367	1314	0.00	14.00	0.48	0.65
4	A_g	1089	1047	0.00	10.22	0.71	0.83
5	A_g	564	543	0.00	4.50	0.37	0.54
6	A_u	819	787	0.37	0.00	0.00	0.00
7	A_u	148	142	26.44	0.00	0.00	0.00
8	B_g	1083	1041	0.00	9.18	0.75	0.86
9	B_u	2962	2847	153.81	0.00	0.00	0.00
10	B_u	1851	1780	191.18	0.00	0.00	0.00
11	B_u	1315	1264	7.39	0.00	0.00	0.00
12	B_u	320	307	48.54	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.326	0.684
C2	0.326	-0.684
H3	-1.441	0.662
H4	1.441	-0.662
O5	0.326	1.693
O6	-0.326	-1.693

	C1	C2	H3	H4	O5	O6
C1		1.5166	1.1148	2.2220	1.2017	2.3776
C2	1.5166		2.2220	1.1148	2.3776	1.2017
H3	1.1148	2.2220		3.1717	2.0464	2.6056
H4	2.2220	1.1148	3.1717		2.6056	2.0464
O5	1.2017	2.3776	2.0464	2.6056		3.4487
O6	2.3776	1.2017	2.6056	2.0464	3.4487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.354	C1	C2	O6	121.582
C2	C1	H3	114.354	C2	C1	O5	121.582
H3	C1	O5	124.064	H4	C2	O6	124.064

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B1B95/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	0.139
2	C	0.139
3	H	0.024
4	H	0.024
5	O	-0.163
6	O	-0.163

	x	y	z
x	4.226	0.473	0.000
y	0.473	4.893	0.000
z	0.000	0.000	1.923

<r²>	74.313
(<r²>)^1/2	8.620

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)