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	hartrees
Energy at 0K	-302.837050
Energy at 298.15K
HF Energy	-302.564847
Nuclear repulsion energy	158.909817

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	3041	2915	94.91	125.06	0.27	0.42
2	A₁	1907	1828	26.65	22.04	0.20	0.33
3	A₁	1437	1378	0.00	4.25	0.33	0.49
4	A₁	1149	1101	112.77	4.41	0.19	0.32
5	A₁	536	514	0.48	9.99	0.34	0.51
6	A₁	279	268	12.29	0.78	0.46	0.63
7	A₂	1026	983	0.00	1.56	0.75	0.86
8	A₂	186	178	0.00	0.27	0.75	0.86
9	B₁	1030	988	0.67	3.01	0.75	0.86
10	B₁	130	124	4.08	0.13	0.75	0.86
11	B₂	3018	2892	0.21	1.64	0.75	0.86
12	B₂	1828	1752	630.75	3.34	0.75	0.86
13	B₂	1389	1331	10.12	8.80	0.75	0.86
14	B₂	1081	1036	614.43	2.56	0.75	0.86
15	B₂	707	678	38.94	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.399
C2	1.177	-0.321
C3	-1.177	-0.321
O4	2.242	0.219
O5	-2.242	0.219
H6	1.014	-1.419
H7	-1.014	-1.419

	O1	C2	C3	O4	O5	H6	H7
O1		1.3798	1.3798	2.2493	2.2493	2.0815	2.0815
C2	1.3798		2.3547	1.1936	3.4617	1.1101	2.4514
C3	1.3798	2.3547		3.4617	1.1936	2.4514	1.1101
O4	2.2493	1.1936	3.4617		4.4842	2.0466	3.6449
O5	2.2493	3.4617	1.1936	4.4842		3.6449	2.0466
H6	2.0815	1.1101	2.4514	2.0466	3.6449		2.0287
H7	2.0815	2.4514	1.1101	3.6449	2.0466	2.0287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.704	O1	C2	H6	112.987
O1	C3	O5	121.704	C2	O1	C3	117.137
O4	C2	H6	125.309

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

using model chemistry: B2PLYP=FULL/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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