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	hartrees
Energy at 0K	-302.874987
Energy at 298.15K
HF Energy	-302.589919
Nuclear repulsion energy	158.527334

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	3058	3058	67.02	130.86	0.25	0.40
2	A₁	1863	1863	24.09	49.71	0.14	0.24
3	A₁	1427	1427	0.24	4.55	0.37	0.54
4	A₁	1125	1125	95.47	3.17	0.08	0.14
5	A₁	527	527	0.27	11.00	0.21	0.34
6	A₁	276	276	13.88	0.59	0.31	0.47
7	A₂	1006	1006	0.00	0.38	0.75	0.86
8	A₂	185	185	0.00	0.48	0.75	0.86
9	B₁	1015	1015	0.10	1.53	0.75	0.86
10	B₁	131	131	4.88	0.07	0.75	0.86
11	B₂	3037	3037	2.10	0.24	0.75	0.86
12	B₂	1784	1784	676.30	2.21	0.75	0.86
13	B₂	1376	1376	7.24	4.47	0.75	0.86
14	B₂	1046	1046	694.21	2.49	0.75	0.86
15	B₂	697	697	45.83	0.11	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.394
C2	1.183	-0.325
C3	-1.183	-0.325
O4	2.247	0.224
O5	-2.247	0.224
H6	1.033	-1.419
H7	-1.033	-1.419

	O1	C2	C3	O4	O5	H6	H7
O1		1.3841	1.3841	2.2530	2.2530	2.0866	2.0866
C2	1.3841		2.3658	1.1966	3.4730	1.1042	2.4716
C3	1.3841	2.3658		3.4730	1.1966	2.4716	1.1042
O4	2.2530	1.1966	3.4730		4.4931	2.0417	3.6681
O5	2.2530	3.4730	1.1966	4.4931		3.6681	2.0417
H6	2.0866	1.1042	2.4716	2.0417	3.6681		2.0668
H7	2.0866	2.4716	1.1042	3.6681	2.0417	2.0668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.449	O1	C2	H6	113.502
O1	C3	O5	121.449	C2	O1	C3	117.434
O4	C2	H6	125.049

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

using model chemistry: B2PLYP/daug-cc-pVDZ

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	-0.378
2	C	1.236
3	C	1.236
4	O	-0.605
5	O	-0.605
6	H	-0.443
7	H	-0.443

	x	y	z	Total
	0.000	0.000	-3.401	3.401
CHELPG
AIM
ESP

<r²>	126.370
(<r²>)^1/2	11.241