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	hartrees
Energy at 0K	-302.831363
Energy at 298.15K
HF Energy	-302.555165
Nuclear repulsion energy	158.640612

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	3087	3087	74.56	130.35	0.31	0.47
2	A₁	1885	1885	23.41	46.02	0.18	0.30
3	A₁	1461	1461	0.36	4.56	0.35	0.52
4	A₁	1135	1135	106.68	4.30	0.10	0.17
5	A₁	531	531	0.27	10.61	0.27	0.43
6	A₁	275	275	14.61	0.88	0.45	0.62
7	A₂	1019	1019	0.00	1.13	0.75	0.86
8	A₂	167	167	0.00	0.90	0.75	0.86
9	B₁	1027	1027	0.01	2.98	0.75	0.86
10	B₁	130	130	4.10	0.13	0.75	0.86
11	B₂	3066	3066	0.84	0.69	0.75	0.86
12	B₂	1807	1807	707.69	2.76	0.75	0.86
13	B₂	1408	1408	10.45	7.20	0.75	0.86
14	B₂	1079	1079	722.06	2.41	0.75	0.86
15	B₂	699	699	45.29	0.02	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.386
C2	1.183	-0.325
C3	-1.183	-0.325
O4	2.246	0.228
O5	-2.246	0.228
H6	1.043	-1.414
H7	-1.043	-1.414

	O1	C2	C3	O4	O5	H6	H7
O1		1.3803	1.3803	2.2516	2.2516	2.0802	2.0802
C2	1.3803		2.3663	1.1980	3.4734	1.0981	2.4780
C3	1.3803	2.3663		3.4734	1.1980	2.4780	1.0981
O4	2.2516	1.1980	3.4734		4.4920	2.0356	3.6758
O5	2.2516	3.4734	1.1980	4.4920		3.6758	2.0356
H6	2.0802	1.0981	2.4780	2.0356	3.6758		2.0854
H7	2.0802	2.4780	1.0981	3.6758	2.0356	2.0854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.524	O1	C2	H6	113.652
O1	C3	O5	121.524	C2	O1	C3	118.000
O4	C2	H6	124.824

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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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