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	hartrees
Energy at 0K	-303.193518
Energy at 298.15K
HF Energy	-303.193518
Nuclear repulsion energy	159.424523

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	3001	3001	79.14	125.99	0.27	0.42
2	A₁	1891	1891	27.37	48.29	0.16	0.28
3	A₁	1434	1434	0.15	3.80	0.39	0.56
4	A₁	1130	1130	99.15	2.43	0.11	0.19
5	A₁	531	531	0.30	9.75	0.22	0.36
6	A₁	271	271	13.88	0.66	0.25	0.40
7	A₂	1014	1014	0.00	0.49	0.75	0.86
8	A₂	184	184	0.00	0.42	0.75	0.86
9	B₁	1021	1021	0.03	1.72	0.75	0.86
10	B₁	132	132	5.13	0.08	0.75	0.86
11	B₂	2982	2982	2.41	0.53	0.75	0.86
12	B₂	1811	1811	692.00	2.40	0.75	0.86
13	B₂	1381	1381	6.31	4.18	0.75	0.86
14	B₂	1044	1044	664.43	2.53	0.75	0.86
15	B₂	702	702	45.48	0.13	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.393
C2	1.178	-0.322
C3	-1.178	-0.322
O4	2.234	0.221
O5	-2.234	0.221
H6	1.024	-1.412
H7	-1.024	-1.412

	O1	C2	C3	O4	O5	H6	H7
O1		1.3779	1.3779	2.2408	2.2408	2.0747	2.0747
C2	1.3779		2.3563	1.1875	3.4553	1.1007	2.4571
C3	1.3779	2.3563		3.4553	1.1875	2.4571	1.1007
O4	2.2408	1.1875	3.4553		4.4684	2.0325	3.6446
O5	2.2408	3.4553	1.1875	4.4684		3.6446	2.0325
H6	2.0747	1.1007	2.4571	2.0325	3.6446		2.0481
H7	2.0747	2.4571	1.1007	3.6446	2.0325	2.0481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.551	O1	C2	H6	113.187
O1	C3	O5	121.551	C2	O1	C3	117.532
O4	C2	H6	125.262

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.551
2	C	0.802
3	C	0.802
4	O	-0.625
5	O	-0.625
6	H	0.098
7	H	0.098

	x	y	z	Total
	0.000	0.000	-3.299	3.299
CHELPG
AIM
ESP

<r²>	124.929
(<r²>)^1/2	11.177