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	hartrees
Energy at 0K	-303.157862
Energy at 298.15K
HF Energy	-303.157862
Nuclear repulsion energy	159.344901

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	3013	2912	110.21	121.84	0.29	0.45
2	A₁	1920	1855	33.50	27.26	0.20	0.33
3	A₁	1457	1408	0.08	2.20	0.36	0.53
4	A₁	1130	1092	119.26	3.66	0.26	0.42
5	A₁	533	515	0.34	9.37	0.35	0.52
6	A₁	276	267	13.43	0.73	0.38	0.55
7	A₂	1020	986	0.00	1.63	0.75	0.86
8	A₂	172	166	0.00	0.36	0.75	0.86
9	B₁	1027	992	0.69	2.82	0.75	0.86
10	B₁	128	124	4.00	0.12	0.75	0.86
11	B₂	2988	2888	0.28	2.19	0.75	0.86
12	B₂	1843	1781	676.40	3.13	0.75	0.86
13	B₂	1404	1357	9.21	8.21	0.75	0.86
14	B₂	1061	1025	634.26	2.12	0.75	0.86
15	B₂	710	686	50.83	0.01	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.383
C2	1.185	-0.321
C3	-1.185	-0.321
O4	2.237	0.225
O5	-2.237	0.225
H6	1.043	-1.413
H7	-1.043	-1.413

	O1	C2	C3	O4	O5	H6	H7
O1		1.3781	1.3781	2.2422	2.2422	2.0775	2.0775
C2	1.3781		2.3698	1.1851	3.4649	1.1021	2.4816
C3	1.3781	2.3698		3.4649	1.1851	2.4816	1.1021
O4	2.2422	1.1851	3.4649		4.4734	2.0275	3.6665
O5	2.2422	3.4649	1.1851	4.4734		3.6665	2.0275
H6	2.0775	1.1021	2.4816	2.0275	3.6665		2.0861
H7	2.0775	2.4816	1.1021	3.6665	2.0275	2.0861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.857	O1	C2	H6	113.314
O1	C3	O5	121.857	C2	O1	C3	118.585
O4	C2	H6	124.830

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

using model chemistry: B3LYPultrafine/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	-0.215
2	C	0.186
3	C	0.186
4	O	-0.251
5	O	-0.251
6	H	0.172
7	H	0.172

	x	y	z	Total
	0.000	0.000	-3.308	3.308
CHELPG
AIM
ESP

<r²>	125.159
(<r²>)^1/2	11.187