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	hartrees
Energy at 0K	-302.952519
Energy at 298.15K
HF Energy	-302.952519
Nuclear repulsion energy	157.789119

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	2951	2951	93.12	138.46	0.26	0.42
2	A₁	1839	1839	24.93	50.43	0.17	0.28
3	A₁	1383	1383	0.24	3.72	0.44	0.61
4	A₁	1084	1084	91.38	2.52	0.09	0.16
5	A₁	509	509	0.11	11.80	0.22	0.36
6	A₁	267	267	12.91	0.75	0.21	0.35
7	A₂	975	975	0.00	0.24	0.75	0.86
8	A₂	180	180	0.00	0.42	0.75	0.86
9	B₁	980	980	0.23	1.91	0.75	0.86
10	B₁	129	129	4.83	0.09	0.75	0.86
11	B₂	2932	2932	1.88	0.65	0.75	0.86
12	B₂	1761	1761	654.24	2.65	0.75	0.86
13	B₂	1333	1333	4.65	3.98	0.75	0.86
14	B₂	976	976	645.56	3.44	0.75	0.86
15	B₂	680	680	45.11	0.23	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.396
C2	1.192	-0.327
C3	-1.192	-0.327
O4	2.256	0.225
O5	-2.256	0.225
H6	1.038	-1.428
H7	-1.038	-1.428

	O1	C2	C3	O4	O5	H6	H7
O1		1.3938	1.3938	2.2624	2.2624	2.0986	2.0986
C2	1.3938		2.3830	1.1989	3.4913	1.1116	2.4862
C3	1.3938	2.3830		3.4913	1.1989	2.4862	1.1116
O4	2.2624	1.1989	3.4913		4.5117	2.0532	3.6850
O5	2.2624	3.4913	1.1989	4.5117		3.6850	2.0532
H6	2.0986	1.1116	2.4862	2.0532	3.6850		2.0753
H7	2.0986	2.4862	1.1116	3.6850	2.0532	2.0753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.339	O1	C2	H6	113.299
O1	C3	O5	121.339	C2	O1	C3	117.490
O4	C2	H6	125.362

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

using model chemistry: B97D3/aug-cc-pVDZ

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	-0.473
2	C	0.896
3	C	0.896
4	O	-0.408
5	O	-0.408
6	H	-0.251
7	H	-0.251

	x	y	z	Total
	0.000	0.000	-3.238	3.238
CHELPG
AIM
ESP

<r²>	127.176
(<r²>)^1/2	11.277