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	hartrees
Energy at 0K	-302.990503
Energy at 298.15K
HF Energy	-302.659905
Nuclear repulsion energy	159.469670

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	3045	2922	81.31	124.36	0.25	0.40
2	A₁	1889	1813	25.35	28.86	0.19	0.32
3	A₁	1455	1396	0.12	4.47	0.30	0.46
4	A₁	1140	1094	102.86	3.34	0.16	0.27
5	A₁	537	515	0.39	9.99	0.27	0.43
6	A₁	279	268	13.16	0.69	0.43	0.60
7	A₂	1026	984	0.00	1.01	0.75	0.86
8	A₂	180	173	0.00	0.35	0.75	0.86
9	B₁	1035	993	0.05	1.75	0.75	0.86
10	B₁	130	125	4.72	0.11	0.75	0.86
11	B₂	3023	2900	1.18	1.21	0.75	0.86
12	B₂	1811	1737	630.07	3.09	0.75	0.86
13	B₂	1397	1341	6.37	5.73	0.75	0.86
14	B₂	1069	1026	663.14	2.24	0.75	0.86
15	B₂	711	682	44.20	0.02	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.391
C2	1.178	-0.321
C3	-1.178	-0.321
O4	2.235	0.221
O5	-2.235	0.221
H6	1.026	-1.407
H7	-1.026	-1.407

	O1	C2	C3	O4	O5	H6	H7
O1		1.3763	1.3763	2.2416	2.2416	2.0705	2.0705
C2	1.3763		2.3554	1.1881	3.4556	1.0970	2.4568
C3	1.3763	2.3554		3.4556	1.1881	2.4568	1.0970
O4	2.2416	1.1881	3.4556		4.4703	2.0281	3.6448
O5	2.2416	3.4556	1.1881	4.4703		3.6448	2.0281
H6	2.0705	1.0970	2.4568	2.0281	3.6448		2.0516
H7	2.0705	2.4568	1.0970	3.6448	2.0281	2.0516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.716	O1	C2	H6	113.202
O1	C3	O5	121.716	C2	O1	C3	117.679
O4	C2	H6	125.082

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

using model chemistry: B2PLYP/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	-0.111
2	C	0.209
3	C	0.209
4	O	-0.213
5	O	-0.213
6	H	0.060
7	H	0.060

	x	y	z	Total
	0.000	0.000	-3.271	3.271
CHELPG
AIM
ESP

<r²>	124.874
(<r²>)^1/2	11.175