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	hartrees
Energy at 0K	-302.538198
Energy at 298.15K
HF Energy	-301.586417
Nuclear repulsion energy	159.879691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	2928	77.41
2	A₁	1934	1832	23.17
3	A₁	1504	1425	0.03
4	A₁	1177	1115	112.81
5	A₁	554	525	0.43
6	A₁	288	273	14.78
7	A₂	1039	984	0.00
8	A₂	158	149	0.00
9	B₁	1043	988	0.76
10	B₁	118	112	3.99
11	B₂	3067	2906	0.20
12	B₂	1857	1759	684.44
13	B₂	1453	1377	16.93
14	B₂	1126	1067	693.84
15	B₂	725	687	47.96

Atom	y (Å)	z (Å)
O1	0.000	0.391
C2	1.173	-0.321
C3	-1.173	-0.321
O4	2.228	0.221
O5	-2.228	0.221
H6	1.029	-1.408
H7	-1.029	-1.408

	O1	C2	C3	O4	O5	H6	H7
O1		1.3715	1.3715	2.2346	2.2346	2.0719	2.0719
C2	1.3715		2.3453	1.1864	3.4437	1.0966	2.4553
C3	1.3715	2.3453		3.4437	1.1864	2.4553	1.0966
O4	2.2346	1.1864	3.4437		4.4564	2.0226	3.6416
O5	2.2346	3.4437	1.1864	4.4564		3.6416	2.0226
H6	2.0719	1.0966	2.4553	2.0226	3.6416		2.0578
H7	2.0719	2.4553	1.0966	3.6416	2.0226	2.0578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.601	O1	C2	H6	113.709
O1	C3	O5	121.601	C2	O1	C3	117.521
O4	C2	H6	124.690

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

using model chemistry: CCSD=FULL/TZVP

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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