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	hartrees
Energy at 0K	-227.750010
Energy at 298.15K
HF Energy	-227.750010
Nuclear repulsion energy	102.047059

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	3008	2877	0.00	252.79	0.27	0.43
2	A_g	1851	1771	0.00	65.05	0.44	0.61
3	A_g	1383	1323	0.00	9.55	0.45	0.62
4	A_g	1089	1042	0.00	10.19	0.70	0.83
5	A_g	562	538	0.00	3.77	0.29	0.45
6	A_u	814	778	2.65	0.00	0.00	0.00
7	A_u	133	128	37.11	0.00	0.00	0.00
8	B_g	1078	1031	0.00	7.19	0.75	0.86
9	B_u	3004	2874	115.04	0.00	0.00	0.00
10	B_u	1842	1762	208.97	0.00	0.00	0.00
11	B_u	1338	1280	9.16	0.00	0.00	0.00
12	B_u	332	317	53.69	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.329	0.684
C2	0.329	-0.684
H3	-1.434	0.679
H4	1.434	-0.679
O5	0.329	1.693
O6	-0.329	-1.693

	C1	C2	H3	H4	O5	O6
C1		1.5183	1.1052	2.2287	1.2051	2.3773
C2	1.5183		2.2287	1.1052	2.3773	1.2051
H3	1.1052	2.2287		3.1737	2.0348	2.6166
H4	2.2287	1.1052	3.1737		2.6166	2.0348
O5	1.2051	2.3773	2.0348	2.6166		3.4499
O6	2.3773	1.2051	2.6166	2.0348	3.4499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.420	C1	C2	O6	121.170
C2	C1	H3	115.420	C2	C1	O5	121.170
H3	C1	O5	123.410	H4	C2	O6	123.410

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B1B95/6-31+G**

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	0.164
2	C	0.164
3	H	0.161
4	H	0.161
5	O	-0.326
6	O	-0.326

	x	y	z
x	4.559	0.742	0.000
y	0.742	5.760	0.000
z	0.000	0.000	2.428

<r²>	74.856
(<r²>)^1/2	8.652

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)