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	hartrees
Energy at 0K	-303.200240
Energy at 298.15K
HF Energy	-303.200240
Nuclear repulsion energy	159.267082

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	3005	2900	76.94	130.55	0.26	0.41
2	A₁	1884	1818	27.46	50.59	0.15	0.26
3	A₁	1430	1381	0.09	3.79	0.40	0.58
4	A₁	1128	1088	99.27	2.41	0.10	0.18
5	A₁	530	511	0.31	9.88	0.21	0.35
6	A₁	269	260	13.78	0.67	0.21	0.35
7	A₂	1011	975	0.00	0.36	0.75	0.86
8	A₂	186	179	0.00	0.41	0.75	0.86
9	B₁	1019	983	0.15	1.48	0.75	0.86
10	B₁	132	127	5.25	0.07	0.75	0.86
11	B₂	2986	2882	2.34	0.40	0.75	0.86
12	B₂	1804	1741	687.78	2.46	0.75	0.86
13	B₂	1377	1329	6.06	3.80	0.75	0.86
14	B₂	1042	1005	661.52	2.62	0.75	0.86
15	B₂	700	675	44.32	0.15	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.394
C2	1.179	-0.322
C3	-1.179	-0.322
O4	2.236	0.221
O5	-2.236	0.221
H6	1.025	-1.412
H7	-1.025	-1.412

	O1	C2	C3	O4	O5	H6	H7
O1		1.3795	1.3795	2.2432	2.2432	2.0762	2.0762
C2	1.3795		2.3579	1.1889	3.4584	1.1004	2.4582
C3	1.3795	2.3579		3.4584	1.1889	2.4582	1.1004
O4	2.2432	1.1889	3.4584		4.4730	2.0334	3.6471
O5	2.2432	3.4584	1.1889	4.4730		3.6471	2.0334
H6	2.0762	1.1004	2.4582	2.0334	3.6471		2.0493
H7	2.0762	2.4582	1.1004	3.6471	2.0334	2.0493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.529	O1	C2	H6	113.217
O1	C3	O5	121.529	C2	O1	C3	117.444
O4	C2	H6	125.255

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.106
2	C	0.258
3	C	0.258
4	O	-0.540
5	O	-0.540
6	H	0.335
7	H	0.335

	x	y	z	Total
	0.000	0.000	-3.264	3.264
CHELPG
AIM
ESP

<r²>	125.122
(<r²>)^1/2	11.186