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	hartrees
Energy at 0K	-227.586648
Energy at 298.15K
HF Energy	-227.586648
Nuclear repulsion energy	100.903769

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	2829	2812	0.00	322.67	0.27	0.43
2	A_g	1751	1741	0.00	47.37	0.64	0.78
3	A_g	1316	1309	0.00	16.65	0.52	0.68
4	A_g	1033	1027	0.00	11.83	0.72	0.84
5	A_g	537	534	0.00	5.18	0.39	0.56
6	A_u	778	774	0.43	0.00	0.00	0.00
7	A_u	134	133	20.83	0.00	0.00	0.00
8	B_g	1032	1026	0.00	11.43	0.75	0.86
9	B_u	2818	2801	203.97	0.00	0.00	0.00
10	B_u	1754	1743	154.82	0.00	0.00	0.00
11	B_u	1262	1255	3.37	0.00	0.00	0.00
12	B_u	311	310	42.08	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.691
C2	0.328	-0.691
H3	-1.458	0.658
H4	1.458	-0.658
O5	0.328	1.716
O6	-0.328	-1.716

	C1	C2	H3	H4	O5	O6
C1		1.5298	1.1298	2.2384	1.2175	2.4067
C2	1.5298		2.2384	1.1298	2.4067	1.2175
H3	1.1298	2.2384		3.1989	2.0757	2.6291
H4	2.2384	1.1298	3.1989		2.6291	2.0757
O5	1.2175	2.4067	2.0757	2.6291		3.4940
O6	2.4067	1.2175	2.6291	2.0757	3.4940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.778	C1	C2	O6	121.923
C2	C1	H3	113.778	C2	C1	O5	121.923
H3	C1	O5	124.299	H4	C2	O6	124.299

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBEPBE/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	0.114
2	C	0.114
3	H	0.015
4	H	0.015
5	O	-0.129
6	O	-0.129

	x	y	z
x	4.575	0.386	0.000
y	0.386	5.199	0.000
z	0.000	0.000	1.964

<r²>	75.809
(<r²>)^1/2	8.707

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)