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	hartrees
Energy at 0K	-227.909774
Energy at 298.15K
HF Energy	-227.909774
Nuclear repulsion energy	102.063628

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	2935	2837	0.00	273.81	0.26	0.41
2	A_g	1804	1744	0.00	53.39	0.59	0.74
3	A_g	1381	1335	0.00	12.36	0.39	0.56
4	A_g	1065	1030	0.00	11.07	0.72	0.84
5	A_g	553	534	0.00	4.38	0.30	0.46
6	A_u	816	789	0.88	0.00	0.00	0.00
7	A_u	132	128	31.00	0.00	0.00	0.00
8	B_g	1082	1046	0.00	7.31	0.75	0.86
9	B_u	2930	2832	145.41	0.00	0.00	0.00
10	B_u	1803	1743	189.65	0.00	0.00	0.00
11	B_u	1338	1293	6.06	0.00	0.00	0.00
12	B_u	337	326	51.21	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.688
C2	0.327	-0.688
H3	-1.433	0.674
H4	1.433	-0.674
O5	0.327	1.696
O6	-0.327	-1.696

	C1	C2	H3	H4	O5	O6
C1		1.5232	1.1060	2.2249	1.2015	2.3839
C2	1.5232		2.2249	1.1060	2.3839	1.2015
H3	1.1060	2.2249		3.1665	2.0350	2.6150
H4	2.2249	1.1060	3.1665		2.6150	2.0350
O5	1.2015	2.3839	2.0350	2.6150		3.4544
O6	2.3839	1.2015	2.6150	2.0350	3.4544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.678	C1	C2	O6	121.625
C2	C1	H3	114.678	C2	C1	O5	121.625
H3	C1	O5	123.697	H4	C2	O6	123.697

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.141
2	C	0.141
3	H	0.071
4	H	0.071
5	O	-0.212
6	O	-0.212

	x	y	z
x	4.594	0.500	0.000
y	0.500	5.481	0.000
z	0.000	0.000	2.478

<r²>	74.877
(<r²>)^1/2	8.653

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)