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	hartrees
Energy at 0K	-301.042672
Energy at 298.15K
HF Energy	-300.845979
Nuclear repulsion energy	156.168957

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	3045	104.37	103.06	0.29	0.45
2	A₁	1827	1827	15.31	13.91	0.15	0.26
3	A₁	1500	1500	0.56	3.94	0.41	0.58
4	A₁	1059	1059	96.62	9.26	0.16	0.28
5	A₁	524	524	0.85	13.02	0.37	0.54
6	A₁	262	262	9.40	0.67	0.57	0.72
7	A₂	1064	1064	0.00	2.03	0.75	0.86
8	A₂	179	179	0.00	0.49	0.75	0.86
9	B₁	1064	1064	0.11	3.15	0.75	0.86
10	B₁	124	124	2.46	0.11	0.75	0.86
11	B₂	3025	3025	2.17	3.04	0.75	0.86
12	B₂	1732	1732	481.24	1.45	0.75	0.86
13	B₂	1451	1451	2.68	16.51	0.75	0.86
14	B₂	1029	1029	582.05	1.89	0.75	0.86
15	B₂	694	694	39.85	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.407
C2	1.204	-0.326
C3	-1.204	-0.326
O4	2.288	0.217
O5	-2.288	0.217
H6	1.028	-1.408
H7	-1.028	-1.408

	O1	C2	C3	O4	O5	H6	H7
O1		1.4102	1.4102	2.2963	2.2963	2.0865	2.0865
C2	1.4102		2.4086	1.2127	3.5347	1.0963	2.4806
C3	1.4102	2.4086		3.5347	1.2127	2.4806	1.0963
O4	2.2963	1.2127	3.5347		4.5768	2.0571	3.6932
O5	2.2963	3.5347	1.2127	4.5768		3.6932	2.0571
H6	2.0865	1.0963	2.4806	2.0571	3.6932		2.0557
H7	2.0865	2.4806	1.0963	3.6932	2.0571	2.0557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	122.019	O1	C2	H6	112.088
O1	C3	O5	122.019	C2	O1	C3	117.299
O4	C2	H6	125.893

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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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