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	hartrees
Energy at 0K	-302.802329
Energy at 298.15K
HF Energy	-302.539988
Nuclear repulsion energy	158.741290

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	3080	2924	94.01	109.04	0.28	0.44
2	A₁	1912	1815	25.31	25.25	0.18	0.31
3	A₁	1481	1406	0.05	3.25	0.32	0.48
4	A₁	1148	1089	111.32	5.43	0.17	0.29
5	A₁	537	509	0.65	10.12	0.35	0.52
6	A₁	280	265	12.92	0.77	0.51	0.68
7	A₂	1029	977	0.00	1.77	0.75	0.86
8	A₂	171	163	0.00	0.43	0.75	0.86
9	B₁	1036	983	1.05	3.65	0.75	0.86
10	B₁	129	122	3.89	0.09	0.75	0.86
11	B₂	3058	2903	0.01	2.05	0.75	0.86
12	B₂	1835	1742	600.65	2.88	0.75	0.86
13	B₂	1425	1353	9.57	10.28	0.75	0.86
14	B₂	1094	1038	623.56	2.36	0.75	0.86
15	B₂	705	669	38.81	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.387
C2	1.182	-0.323
C3	-1.182	-0.323
O4	2.245	0.226
O5	-2.245	0.226
H6	1.037	-1.414
H7	-1.037	-1.414

	O1	C2	C3	O4	O5	H6	H7
O1		1.3796	1.3796	2.2511	2.2511	2.0785	2.0785
C2	1.3796		2.3648	1.1963	3.4714	1.1004	2.4727
C3	1.3796	2.3648		3.4714	1.1963	2.4727	1.1004
O4	2.2511	1.1963	3.4714		4.4906	2.0370	3.6689
O5	2.2511	3.4714	1.1963	4.4906		3.6689	2.0370
H6	2.0785	1.1004	2.4727	2.0370	3.6689		2.0736
H7	2.0785	2.4727	1.1004	3.6689	2.0370	2.0736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.670	O1	C2	H6	113.410
O1	C3	O5	121.670	C2	O1	C3	117.977
O4	C2	H6	124.920

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

using model chemistry: B2PLYP/6-31G*

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	-0.393
2	C	0.407
3	C	0.407
4	O	-0.357
5	O	-0.357
6	H	0.147
7	H	0.147

	x	y	z	Total
	0.000	0.000	-3.272	3.272
CHELPG
AIM
ESP

<r²>	125.616
(<r²>)^1/2	11.208