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	hartrees
Energy at 0K	-301.340267
Energy at 298.15K
HF Energy	-301.340267
Nuclear repulsion energy	154.676403

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	2908	2890	118.76	103.55	0.31	0.47
2	A₁	1786	1774	13.76	16.89	0.16	0.27
3	A₁	1434	1424	0.60	3.01	0.51	0.68
4	A₁	995	989	81.16	8.31	0.18	0.31
5	A₁	497	493	0.22	14.25	0.36	0.53
6	A₁	254	253	8.12	0.63	0.41	0.58
7	A₂	1011	1004	0.00	1.30	0.75	0.86
8	A₂	182	181	0.00	0.23	0.75	0.86
9	B₁	1011	1004	0.41	3.65	0.75	0.86
10	B₁	124	123	2.89	0.13	0.75	0.86
11	B₂	2887	2868	2.25	3.88	0.75	0.86
12	B₂	1692	1681	444.83	1.57	0.75	0.86
13	B₂	1377	1368	2.24	15.60	0.75	0.86
14	B₂	923	917	500.28	2.47	0.75	0.86
15	B₂	662	657	34.97	0.03	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.428
C2	1.216	-0.330
C3	-1.216	-0.330
O4	2.308	0.211
O5	-2.308	0.211
H6	1.020	-1.421
H7	-1.020	-1.421

	O1	C2	C3	O4	O5	H6	H7
O1		1.4328	1.4328	2.3183	2.3183	2.1117	2.1117
C2	1.4328		2.4313	1.2191	3.5651	1.1080	2.4875
C3	1.4328	2.4313		3.5651	1.2191	2.4875	1.1080
O4	2.3183	1.2191	3.5651		4.6162	2.0788	3.7065
O5	2.3183	3.5651	1.2191	4.6162		3.7065	2.0788
H6	2.1117	1.1080	2.4875	2.0788	3.7065		2.0400
H7	2.1117	2.4875	1.1080	3.7065	2.0788	2.0400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.698	O1	C2	H6	111.787
O1	C3	O5	121.698	C2	O1	C3	116.085
O4	C2	H6	126.515

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

using model chemistry: BLYP/3-21G*

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	-0.422
2	C	0.408
3	C	0.408
4	O	-0.365
5	O	-0.365
6	H	0.168
7	H	0.168

	x	y	z	Total
	0.000	0.000	-3.034	3.034
CHELPG
AIM
ESP

<r²>	131.192
(<r²>)^1/2	11.454