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	hartrees
Energy at 0K	-302.842259
Energy at 298.15K
HF Energy	-302.842259
Nuclear repulsion energy	158.130346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	2909	2883	108.56	132.47	0.28	0.44
2	A₁	1863	1846	25.74	27.63	0.21	0.34
3	A₁	1384	1371	0.15	3.13	0.33	0.50
4	A₁	1087	1077	106.64	3.90	0.23	0.37
5	A₁	514	509	0.13	11.50	0.34	0.51
6	A₁	265	263	12.09	0.77	0.31	0.47
7	A₂	981	972	0.00	1.09	0.75	0.86
8	A₂	184	182	0.00	0.24	0.75	0.86
9	B₁	987	978	0.01	3.18	0.75	0.86
10	B₁	128	127	4.15	0.14	0.75	0.86
11	B₂	2889	2863	0.69	1.89	0.75	0.86
12	B₂	1787	1771	603.41	3.13	0.75	0.86
13	B₂	1335	1322	4.53	7.54	0.75	0.86
14	B₂	991	982	584.08	2.78	0.75	0.86
15	B₂	684	678	42.95	0.03	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.401
C2	1.188	-0.323
C3	-1.188	-0.323
O4	2.253	0.220
O5	-2.253	0.220
H6	1.023	-1.423
H7	-1.023	-1.423

	O1	C2	C3	O4	O5	H6	H7
O1		1.3913	1.3913	2.2602	2.2602	2.0916	2.0916
C2	1.3913		2.3761	1.1950	3.4834	1.1126	2.4695
C3	1.3913	2.3761		3.4834	1.1950	2.4695	1.1126
O4	2.2602	1.1950	3.4834		4.5057	2.0522	3.6645
O5	2.2602	3.4834	1.1950	4.5057		3.6645	2.0522
H6	2.0916	1.1126	2.4695	2.0522	3.6645		2.0456
H7	2.0916	2.4695	1.1126	3.6645	2.0522	2.0456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.641	O1	C2	H6	112.822
O1	C3	O5	121.641	C2	O1	C3	117.275
O4	C2	H6	125.537

All results from a given calculation for CHOOCHO (diformyl ether)

using model chemistry: PBEPBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.187
2	C	0.235
3	C	0.235
4	O	-0.225
5	O	-0.225
6	H	0.083
7	H	0.083

	x	y	z	Total
	0.000	0.000	-3.046	3.046
CHELPG
AIM
ESP

<r²>	126.368
(<r²>)^1/2	11.241