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	hartrees
Energy at 0K	-302.838826
Energy at 298.15K
HF Energy	-302.838826
Nuclear repulsion energy	158.100258

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	2919	2888	119.01	129.01	0.30	0.46
2	A₁	1866	1846	26.27	28.03	0.21	0.34
3	A₁	1400	1385	0.09	2.50	0.34	0.51
4	A₁	1087	1076	106.76	3.81	0.23	0.37
5	A₁	514	509	0.13	11.72	0.34	0.51
6	A₁	267	265	11.99	0.74	0.30	0.46
7	A₂	973	963	0.00	1.16	0.75	0.86
8	A₂	177	175	0.00	0.24	0.75	0.86
9	B₁	979	969	0.02	3.41	0.75	0.86
10	B₁	127	126	3.98	0.13	0.75	0.86
11	B₂	2897	2867	0.36	2.03	0.75	0.86
12	B₂	1790	1772	612.26	2.89	0.75	0.86
13	B₂	1346	1332	6.22	8.16	0.75	0.86
14	B₂	994	984	587.49	2.79	0.75	0.86
15	B₂	686	678	42.94	0.03	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.398
C2	1.190	-0.323
C3	-1.190	-0.323
O4	2.254	0.221
O5	-2.254	0.221
H6	1.033	-1.424
H7	-1.033	-1.424

	O1	C2	C3	O4	O5	H6	H7
O1		1.3908	1.3908	2.2607	2.2607	2.0940	2.0940
C2	1.3908		2.3796	1.1949	3.4862	1.1123	2.4807
C3	1.3908	2.3796		3.4862	1.1949	2.4807	1.1123
O4	2.2607	1.1949	3.4862		4.5075	2.0485	3.6755
O5	2.2607	3.4862	1.1949	4.5075		3.6755	2.0485
H6	2.0940	1.1123	2.4807	2.0485	3.6755		2.0661
H7	2.0940	2.4807	1.1123	3.6755	2.0485	2.0661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.741	O1	C2	H6	113.085
O1	C3	O5	121.741	C2	O1	C3	117.629
O4	C2	H6	125.174

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

using model chemistry: PBEPBE/6-311G*

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	-0.179
2	C	0.144
3	C	0.144
4	O	-0.224
5	O	-0.224
6	H	0.170
7	H	0.170

	x	y	z	Total
	0.000	0.000	-3.050	3.050
CHELPG
AIM
ESP

<r²>	126.528
(<r²>)^1/2	11.248