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	hartrees
Energy at 0K	-302.823200
Energy at 298.15K
HF Energy	-302.823200
Nuclear repulsion energy	159.671970

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	3037	3037	72.59	126.86	0.25	0.39
2	A₁	1926	1926	30.30	49.25	0.15	0.25
3	A₁	1422	1422	0.03	3.43	0.43	0.60
4	A₁	1160	1160	102.60	2.15	0.11	0.20
5	A₁	543	543	0.52	8.88	0.20	0.34
6	A₁	279	279	14.79	0.65	0.25	0.40
7	A₂	1019	1019	0.00	0.39	0.75	0.86
8	A₂	196	196	0.00	0.47	0.75	0.86
9	B₁	1028	1028	0.03	1.61	0.75	0.86
10	B₁	135	135	5.24	0.07	0.75	0.86
11	B₂	3018	3018	2.90	0.29	0.75	0.86
12	B₂	1845	1845	723.83	2.20	0.75	0.86
13	B₂	1373	1373	7.05	3.85	0.75	0.86
14	B₂	1096	1096	657.06	2.29	0.75	0.86
15	B₂	710	710	43.58	0.10	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.389
C2	1.173	-0.321
C3	-1.173	-0.321
O4	2.230	0.224
O5	-2.230	0.224
H6	1.025	-1.418
H7	-1.025	-1.418

	O1	C2	C3	O4	O5	H6	H7
O1		1.3710	1.3710	2.2357	2.2357	2.0770	2.0770
C2	1.3710		2.3459	1.1890	3.4459	1.1067	2.4561
C3	1.3710	2.3459		3.4459	1.1890	2.4561	1.1067
O4	2.2357	1.1890	3.4459		4.4593	2.0365	3.6450
O5	2.2357	3.4459	1.1890	4.4593		3.6450	2.0365
H6	2.0770	1.1067	2.4561	2.0365	3.6450		2.0495
H7	2.0770	2.4561	1.1067	3.6450	2.0365	2.0495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.531	O1	C2	H6	113.488
O1	C3	O5	121.531	C2	O1	C3	117.632
O4	C2	H6	124.980

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

using model chemistry: HSEh1PBE/daug-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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Number	Element	Mulliken
1	O	-0.309
2	C	1.157
3	C	1.157
4	O	-0.633
5	O	-0.633
6	H	-0.370
7	H	-0.370

	x	y	z	Total
	0.000	0.000	-3.325	3.325
CHELPG
AIM
ESP

<r²>	124.564
(<r²>)^1/2	11.161