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	hartrees
Energy at 0K	-303.017327
Energy at 298.15K
HF Energy	-303.017327
Nuclear repulsion energy	158.285444

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	2937	2895	108.61	136.37	0.29	0.45
2	A₁	1856	1830	23.81	38.21	0.18	0.31
3	A₁	1415	1395	0.19	3.47	0.37	0.54
4	A₁	1083	1067	103.54	3.98	0.19	0.32
5	A₁	512	504	0.01	11.77	0.31	0.47
6	A₁	267	263	13.10	0.75	0.35	0.52
7	A₂	986	972	0.00	0.82	0.75	0.86
8	A₂	170	168	0.00	0.56	0.75	0.86
9	B₁	995	981	0.00	2.65	0.75	0.86
10	B₁	128	126	4.30	0.14	0.75	0.86
11	B₂	2916	2874	0.73	1.55	0.75	0.86
12	B₂	1779	1753	652.00	2.80	0.75	0.86
13	B₂	1362	1343	5.82	7.45	0.75	0.86
14	B₂	973	959	657.23	2.66	0.75	0.86
15	B₂	691	681	49.20	0.06	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.395
C2	1.191	-0.324
C3	-1.191	-0.324
O4	2.251	0.223
O5	-2.251	0.223
H6	1.039	-1.420
H7	-1.039	-1.420

	O1	C2	C3	O4	O5	H6	H7
O1		1.3913	1.3913	2.2572	2.2572	2.0907	2.0907
C2	1.3913		2.3827	1.1920	3.4851	1.1065	2.4846
C3	1.3913	2.3827		3.4851	1.1920	2.4846	1.1065
O4	2.2572	1.1920	3.4851		4.5012	2.0414	3.6765
O5	2.2572	3.4851	1.1920	4.5012		3.6765	2.0414
H6	2.0907	1.1065	2.4846	2.0414	3.6765		2.0771
H7	2.0907	2.4846	1.1065	3.6765	2.0414	2.0771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.605	O1	C2	H6	113.159
O1	C3	O5	121.605	C2	O1	C3	117.807
O4	C2	H6	125.235

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

using model chemistry: B97D3/TZVP

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	-0.080
2	C	0.193
3	C	0.193
4	O	-0.219
5	O	-0.219
6	H	0.066
7	H	0.066

	x	y	z	Total
	0.000	0.000	-3.314	3.314
CHELPG
AIM
ESP

<r²>	126.607
(<r²>)^1/2	11.252