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	hartrees
Energy at 0K	-227.630832
Energy at 298.15K
HF Energy	-227.630832
Nuclear repulsion energy	101.178662

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	2838	2809	0.00	316.47	0.28	0.44
2	A_g	1746	1728	0.00	52.40	0.64	0.78
3	A_g	1339	1325	0.00	15.45	0.51	0.68
4	A_g	1025	1014	0.00	11.61	0.74	0.85
5	A_g	534	529	0.00	5.24	0.38	0.55
6	A_u	774	766	1.17	0.00	0.00	0.00
7	A_u	127	126	24.56	0.00	0.00	0.00
8	B_g	1027	1016	0.00	10.69	0.75	0.86
9	B_u	2829	2800	220.14	0.00	0.00	0.00
10	B_u	1752	1734	167.27	0.00	0.00	0.00
11	B_u	1289	1276	4.06	0.00	0.00	0.00
12	B_u	317	314	45.06	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.692
C2	0.327	-0.692
H3	-1.448	0.673
H4	1.448	-0.673
O5	0.327	1.713
O6	-0.327	-1.713

	C1	C2	H3	H4	O5	O6
C1		1.5316	1.1204	2.2390	1.2123	2.4049
C2	1.5316		2.2390	1.1204	2.4049	1.2123
H3	1.1204	2.2390		3.1924	2.0572	2.6350
H4	2.2390	1.1204	3.1924		2.6350	2.0572
O5	1.2123	2.4049	2.0572	2.6350		3.4871
O6	2.4049	1.2123	2.6350	2.0572	3.4871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.295	C1	C2	O6	122.001
C2	C1	H3	114.295	C2	C1	O5	122.001
H3	C1	O5	123.704	H4	C2	O6	123.704

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBEPBEultrafine/6-311G*

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	0.032
2	C	0.032
3	H	0.180
4	H	0.180
5	O	-0.212
6	O	-0.212

	x	y	z
x	4.578	0.466	0.000
y	0.466	5.321	0.000
z	0.000	0.000	2.049

<r²>	75.829
(<r²>)^1/2	8.708

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)