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	hartrees
Energy at 0K	-302.880377
Energy at 298.15K
HF Energy	-302.880377
Nuclear repulsion energy	158.267696

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	2917	2885	80.58	138.14	0.26	0.41
2	A₁	1842	1821	24.57	52.37	0.16	0.28
3	A₁	1377	1361	0.39	3.68	0.45	0.63
4	A₁	1088	1076	90.49	2.18	0.09	0.16
5	A₁	515	509	0.18	11.66	0.21	0.35
6	A₁	266	263	12.57	0.75	0.18	0.31
7	A₂	971	960	0.00	0.19	0.75	0.86
8	A₂	183	181	0.00	0.38	0.75	0.86
9	B₁	978	967	0.40	1.93	0.75	0.86
10	B₁	129	128	5.00	0.08	0.75	0.86
11	B₂	2898	2866	2.65	0.32	0.75	0.86
12	B₂	1764	1744	643.91	2.27	0.75	0.86
13	B₂	1324	1309	4.36	3.77	0.75	0.86
14	B₂	989	978	635.88	3.21	0.75	0.86
15	B₂	683	676	42.23	0.26	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.399
C2	1.186	-0.324
C3	-1.186	-0.324
O4	2.250	0.221
O5	-2.250	0.221
H6	1.027	-1.422
H7	-1.027	-1.422

	O1	C2	C3	O4	O5	H6	H7
O1		1.3889	1.3889	2.2574	2.2574	2.0908	2.0908
C2	1.3889		2.3724	1.1956	3.4795	1.1099	2.4711
C3	1.3889	2.3724		3.4795	1.1956	2.4711	1.1099
O4	2.2574	1.1956	3.4795		4.5007	2.0486	3.6666
O5	2.2574	3.4795	1.1956	4.5007		3.6666	2.0486
H6	2.0908	1.1099	2.4711	2.0486	3.6666		2.0546
H7	2.0908	2.4711	1.1099	3.6666	2.0486	2.0546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.537	O1	C2	H6	113.118
O1	C3	O5	121.537	C2	O1	C3	117.304
O4	C2	H6	125.345

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.077
2	C	0.121
3	C	0.121
4	O	-0.459
5	O	-0.459
6	H	0.376
7	H	0.376

	x	y	z	Total
	0.000	0.000	-3.132	3.132
CHELPG
AIM
ESP

<r²>	126.561
(<r²>)^1/2	11.250