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	hartrees
Energy at 0K	-224.704927
Energy at 298.15K
HF Energy	-224.704927
Nuclear repulsion energy	98.773160

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	3234	2856	0.00	93.84	0.34	0.51
2	A_g	1849	1632	0.00	25.75	0.22	0.37
3	A_g	1452	1282	0.00	17.70	0.75	0.86
4	A_g	1054	930	0.00	8.62	0.68	0.81
5	A_g	553	488	0.00	3.25	0.45	0.62
6	A_u	781	690	6.25	0.00	0.00	0.00
7	A_u	143	126	9.62	0.00	0.00	0.00
8	B_g	1019	900	0.00	2.91	0.75	0.86
9	B_u	3236	2857	46.08	0.00	0.00	0.00
10	B_u	1832	1617	12.28	0.00	0.00	0.00
11	B_u	1403	1239	31.40	0.00	0.00	0.00
12	B_u	321	284	19.04	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.706
C2	0.330	-0.706
H3	-1.453	0.677
H4	1.453	-0.677
O5	0.330	1.764
O6	-0.330	-1.764

	C1	C2	H3	H4	O5	O6
C1		1.5591	1.1228	2.2566	1.2477	2.4704
C2	1.5591		2.2566	1.1228	2.4704	1.2477
H3	1.1228	2.2566		3.2055	2.0887	2.6868
H4	2.2566	1.1228	3.2055		2.6868	2.0887
O5	1.2477	2.4704	2.0887	2.6868		3.5900
O6	2.4704	1.2477	2.6868	2.0887	3.5900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.583	C1	C2	O6	122.940
C2	C1	H3	113.583	C2	C1	O5	122.940
H3	C1	O5	123.477	H4	C2	O6	123.477

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B1B95/STO-3G

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	0.071
2	C	0.071
3	H	0.077
4	H	0.077
5	O	-0.148
6	O	-0.148

	x	y	z
x	2.116	0.505	0.000
y	0.505	3.292	0.000
z	0.000	0.000	0.724

<r²>	77.327
(<r²>)^1/2	8.794

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)