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	hartrees
Energy at 0K	-303.023067
Energy at 298.15K
HF Energy	-302.659363
Nuclear repulsion energy	159.703577

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	3047	3047	67.94	123.24	0.26	0.41
2	A₁	1888	1888	25.93	46.70	0.16	0.27
3	A₁	1452	1452	0.14	4.49	0.37	0.54
4	A₁	1140	1140	98.81	2.95	0.08	0.15
5	A₁	537	537	0.38	10.05	0.22	0.35
6	A₁	279	279	13.83	0.63	0.34	0.51
7	A₂	1025	1025	0.00	0.53	0.75	0.86
8	A₂	178	178	0.00	0.47	0.75	0.86
9	B₁	1033	1033	0.00	1.53	0.75	0.86
10	B₁	131	131	4.84	0.08	0.75	0.86
11	B₂	3025	3025	2.16	0.37	0.75	0.86
12	B₂	1809	1809	684.55	2.47	0.75	0.86
13	B₂	1397	1397	7.35	4.43	0.75	0.86
14	B₂	1070	1070	703.13	2.25	0.75	0.86
15	B₂	712	712	47.82	0.10	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.386
C2	1.177	-0.321
C3	-1.177	-0.321
O4	2.231	0.224
O5	-2.231	0.224
H6	1.031	-1.408
H7	-1.031	-1.408

	O1	C2	C3	O4	O5	H6	H7
O1		1.3731	1.3731	2.2371	2.2371	2.0699	2.0699
C2	1.3731		2.3540	1.1866	3.4515	1.0970	2.4616
C3	1.3731	2.3540		3.4515	1.1866	2.4616	1.0970
O4	2.2371	1.1866	3.4515		4.4624	2.0256	3.6481
O5	2.2371	3.4515	1.1866	4.4624		3.6481	2.0256
H6	2.0699	1.0970	2.4616	2.0256	3.6481		2.0629
H7	2.0699	2.4616	1.0970	3.6481	2.0256	2.0629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.674	O1	C2	H6	113.373
O1	C3	O5	121.674	C2	O1	C3	118.001
O4	C2	H6	124.952

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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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