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	hartrees
Energy at 0K	-302.880922
Energy at 298.15K
HF Energy	-302.880922
Nuclear repulsion energy	158.262876

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	2915	2915	81.11	137.42	0.26	0.41
2	A₁	1842	1842	24.51	53.25	0.15	0.27
3	A₁	1376	1376	0.40	3.64	0.47	0.64
4	A₁	1088	1088	90.13	2.13	0.08	0.15
5	A₁	515	515	0.17	11.68	0.21	0.35
6	A₁	266	266	12.53	0.73	0.18	0.30
7	A₂	966	966	0.00	0.18	0.75	0.86
8	A₂	179	179	0.00	0.35	0.75	0.86
9	B₁	976	976	0.37	2.06	0.75	0.86
10	B₁	129	129	4.96	0.07	0.75	0.86
11	B₂	2896	2896	2.66	0.30	0.75	0.86
12	B₂	1764	1764	642.88	2.09	0.75	0.86
13	B₂	1323	1323	4.39	3.86	0.75	0.86
14	B₂	989	989	635.40	3.14	0.75	0.86
15	B₂	683	683	42.27	0.26	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.399
C2	1.186	-0.324
C3	-1.186	-0.324
O4	2.250	0.221
O5	-2.250	0.221
H6	1.027	-1.422
H7	-1.027	-1.422

	O1	C2	C3	O4	O5	H6	H7
O1		1.3891	1.3891	2.2574	2.2574	2.0911	2.0911
C2	1.3891		2.3725	1.1955	3.4796	1.1101	2.4712
C3	1.3891	2.3725		3.4796	1.1955	2.4712	1.1101
O4	2.2574	1.1955	3.4796		4.5008	2.0487	3.6666
O5	2.2574	3.4796	1.1955	4.5008		3.6666	2.0487
H6	2.0911	1.1101	2.4712	2.0487	3.6666		2.0545
H7	2.0911	2.4712	1.1101	3.6666	2.0487	2.0545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.537	O1	C2	H6	113.116
O1	C3	O5	121.537	C2	O1	C3	117.298
O4	C2	H6	125.347

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

using model chemistry: PBEPBE/daug-cc-pVTZ

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	-0.253
2	C	0.262
3	C	0.262
4	O	-1.040
5	O	-1.040
6	H	0.905
7	H	0.905

	x	y	z	Total
	0.000	0.000	-3.126	3.126
CHELPG
AIM
ESP

<r²>	126.565
(<r²>)^1/2	11.250