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	hartrees
Energy at 0K	-303.106183
Energy at 298.15K
HF Energy	-303.106183
Nuclear repulsion energy	160.405686

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	3029	2893	77.90	122.93	0.24	0.39
2	A₁	1945	1858	34.45	34.48	0.19	0.31
3	A₁	1454	1389	0.01	3.34	0.33	0.49
4	A₁	1169	1117	111.71	2.81	0.18	0.31
5	A₁	551	527	0.63	7.99	0.26	0.42
6	A₁	282	269	14.73	0.72	0.44	0.61
7	A₂	1037	991	0.00	1.10	0.75	0.86
8	A₂	182	174	0.00	0.50	0.75	0.86
9	B₁	1046	999	0.05	1.36	0.75	0.86
10	B₁	131	125	5.05	0.10	0.75	0.86
11	B₂	3009	2875	1.59	1.01	0.75	0.86
12	B₂	1864	1780	729.52	3.35	0.75	0.86
13	B₂	1398	1335	9.33	5.03	0.75	0.86
14	B₂	1116	1066	687.73	1.83	0.75	0.86
15	B₂	723	691	45.95	0.01	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.380
C2	1.172	-0.320
C3	-1.172	-0.320
O4	2.220	0.226
O5	-2.220	0.226
H6	1.033	-1.411
H7	-1.033	-1.411

	O1	C2	C3	O4	O5	H6	H7
O1		1.3654	1.3654	2.2253	2.2253	2.0681	2.0681
C2	1.3654		2.3449	1.1811	3.4360	1.1005	2.4610
C3	1.3654	2.3449		3.4360	1.1811	2.4610	1.1005
O4	2.2253	1.1811	3.4360		4.4400	2.0220	3.6419
O5	2.2253	3.4360	1.1811	4.4400		3.6419	2.0220
H6	2.0681	1.1005	2.4610	2.0220	3.6419		2.0665
H7	2.0681	2.4610	1.1005	3.6419	2.0220	2.0665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.658	O1	C2	H6	113.568
O1	C3	O5	121.658	C2	O1	C3	118.332
O4	C2	H6	124.773

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

using model chemistry: wB97X-D/Def2TZVPP

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	O	-0.160
2	C	0.242
3	C	0.242
4	O	-0.242
5	O	-0.242
6	H	0.079
7	H	0.079

	x	y	z	Total
	0.000	0.000	-3.358	3.358
CHELPG
AIM
ESP

<r²>	123.607
(<r²>)^1/2	11.118