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	hartrees
Energy at 0K	-302.774749
Energy at 298.15K
HF Energy	-302.774749
Nuclear repulsion energy	157.601068

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	2948	2915	87.67	139.41	0.32	0.49
2	A₁	1851	1830	22.69	49.94	0.20	0.33
3	A₁	1387	1371	0.85	3.58	0.43	0.60
4	A₁	1089	1077	97.12	3.47	0.11	0.20
5	A₁	513	507	0.10	12.00	0.27	0.43
6	A₁	264	261	13.39	0.92	0.29	0.45
7	A₂	969	957	0.00	0.67	0.75	0.86
8	A₂	175	173	0.00	0.71	0.75	0.86
9	B₁	977	966	0.38	3.56	0.75	0.86
10	B₁	131	130	4.18	0.12	0.75	0.86
11	B₂	2930	2897	1.29	0.87	0.75	0.86
12	B₂	1774	1754	670.10	2.55	0.75	0.86
13	B₂	1336	1321	6.89	6.61	0.75	0.86
14	B₂	1009	998	650.88	3.25	0.75	0.86
15	B₂	676	669	40.52	0.12	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.394
C2	1.190	-0.327
C3	-1.190	-0.327
O4	2.259	0.227
O5	-2.259	0.227
H6	1.039	-1.429
H7	-1.039	-1.429

	O1	C2	C3	O4	O5	H6	H7
O1		1.3917	1.3917	2.2655	2.2655	2.0986	2.0986
C2	1.3917		2.3804	1.2039	3.4936	1.1122	2.4871
C3	1.3917	2.3804		3.4936	1.2039	2.4871	1.1122
O4	2.2655	1.2039	3.4936		4.5185	2.0564	3.6909
O5	2.2655	3.4936	1.2039	4.5185		3.6909	2.0564
H6	2.0986	1.1122	2.4871	2.0564	3.6909		2.0790
H7	2.0986	2.4871	1.1122	3.6909	2.0564	2.0790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.406	O1	C2	H6	113.425
O1	C3	O5	121.406	C2	O1	C3	117.573
O4	C2	H6	125.169

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.225
2	C	0.320
3	C	0.320
4	O	-0.348
5	O	-0.348
6	H	0.140
7	H	0.140

	x	y	z	Total
	0.000	0.000	-3.356	3.356
CHELPG
AIM
ESP

<r²>	127.562
(<r²>)^1/2	11.294