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	hartrees
Energy at 0K	-302.780249
Energy at 298.15K
HF Energy	-302.780249
Nuclear repulsion energy	158.312518

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	2914	2884	92.96	105.93	0.29	0.45
2	A₁	1875	1855	23.88	28.62	0.17	0.30
3	A₁	1396	1382	0.46	3.68	0.33	0.50
4	A₁	1103	1092	90.94	3.34	0.16	0.27
5	A₁	521	516	0.30	10.67	0.30	0.46
6	A₁	270	267	11.24	0.56	0.32	0.49
7	A₂	986	976	0.00	0.71	0.75	0.86
8	A₂	189	187	0.00	0.09	0.75	0.86
9	B₁	992	982	0.03	3.62	0.75	0.86
10	B₁	130	129	4.39	0.09	0.75	0.86
11	B₂	2895	2865	0.42	1.50	0.75	0.86
12	B₂	1795	1777	545.30	2.29	0.75	0.86
13	B₂	1340	1326	4.40	7.74	0.75	0.86
14	B₂	1018	1007	535.39	2.78	0.75	0.86
15	B₂	686	678	33.08	0.08	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.402
C2	1.183	-0.323
C3	-1.183	-0.323
O4	2.250	0.219
O5	-2.250	0.219
H6	1.014	-1.424
H7	-1.014	-1.424

	O1	C2	C3	O4	O5	H6	H7
O1		1.3870	1.3870	2.2574	2.2574	2.0878	2.0878
C2	1.3870		2.3658	1.1968	3.4754	1.1140	2.4571
C3	1.3870	2.3658		3.4754	1.1968	2.4571	1.1140
O4	2.2574	1.1968	3.4754		4.5001	2.0561	3.6539
O5	2.2574	3.4754	1.1968	4.5001		3.6539	2.0561
H6	2.0878	1.1140	2.4571	2.0561	3.6539		2.0274
H7	2.0878	2.4571	1.1140	3.6539	2.0561	2.0274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.609	O1	C2	H6	112.737
O1	C3	O5	121.609	C2	O1	C3	117.050
O4	C2	H6	125.654

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

using model chemistry: PBEPBEultrafine/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	-0.118
2	C	0.158
3	C	0.158
4	O	-0.210
5	O	-0.210
6	H	0.112
7	H	0.112

	x	y	z	Total
	0.000	0.000	-2.792	2.792
CHELPG
AIM
ESP

<r²>	125.669
(<r²>)^1/2	11.210