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	hartrees
Energy at 0K	-303.102640
Energy at 298.15K
HF Energy	-303.102640
Nuclear repulsion energy	159.257279

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	93.37	109.61	0.29	0.44
2	A₁	1912	1845	27.57	28.92	0.17	0.29
3	A₁	1447	1396	0.13	3.54	0.31	0.47
4	A₁	1139	1099	100.98	3.23	0.17	0.29
5	A₁	534	515	0.44	9.25	0.30	0.46
6	A₁	272	262	12.68	0.52	0.35	0.52
7	A₂	1025	989	0.00	0.94	0.75	0.86
8	A₂	191	184	0.00	0.15	0.75	0.86
9	B₁	1031	995	0.20	3.08	0.75	0.86
10	B₁	132	128	4.62	0.09	0.75	0.86
11	B₂	2986	2882	0.29	1.65	0.75	0.86
12	B₂	1830	1766	598.85	2.46	0.75	0.86
13	B₂	1391	1342	6.76	7.46	0.75	0.86
14	B₂	1064	1027	570.99	2.31	0.75	0.86
15	B₂	700	676	36.87	0.04	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.396
C2	1.177	-0.322
C3	-1.177	-0.322
O4	2.237	0.220
O5	-2.237	0.220
H6	1.015	-1.413
H7	-1.015	-1.413

	O1	C2	C3	O4	O5	H6	H7
O1		1.3784	1.3784	2.2436	2.2436	2.0741	2.0741
C2	1.3784		2.3541	1.1902	3.4565	1.1032	2.4489
C3	1.3784	2.3541		3.4565	1.1902	2.4489	1.1032
O4	2.2436	1.1902	3.4565		4.4735	2.0394	3.6391
O5	2.2436	3.4565	1.1902	4.4735		3.6391	2.0394
H6	2.0741	1.1032	2.4489	2.0394	3.6391		2.0306
H7	2.0741	2.4489	1.1032	3.6391	2.0394	2.0306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.558	O1	C2	H6	112.928
O1	C3	O5	121.558	C2	O1	C3	117.284
O4	C2	H6	125.513

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.187
2	C	0.228
3	C	0.228
4	O	-0.263
5	O	-0.263
6	H	0.129
7	H	0.129

	x	y	z	Total
	0.000	0.000	-2.998	2.998
CHELPG
AIM
ESP

<r²>	124.467
(<r²>)^1/2	11.156