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	hartrees
Energy at 0K	-302.826337
Energy at 298.15K
HF Energy	-302.826337
Nuclear repulsion energy	160.166832

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	3038	2912	106.99	117.24	0.28	0.44
2	A₁	1958	1877	33.11	27.91	0.20	0.33
3	A₁	1463	1403	0.07	2.16	0.35	0.52
4	A₁	1166	1118	124.86	3.54	0.27	0.43
5	A₁	547	524	0.55	8.63	0.35	0.52
6	A₁	281	269	14.26	0.74	0.39	0.57
7	A₂	1031	988	0.00	1.65	0.75	0.86
8	A₂	179	172	0.00	0.41	0.75	0.86
9	B₁	1038	995	0.80	2.68	0.75	0.86
10	B₁	129	124	4.36	0.13	0.75	0.86
11	B₂	3015	2890	0.56	1.74	0.75	0.86
12	B₂	1880	1802	707.90	3.09	0.75	0.86
13	B₂	1410	1351	10.51	7.74	0.75	0.86
14	B₂	1113	1067	631.25	1.91	0.75	0.86
15	B₂	720	690	45.82	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.384
C2	1.173	-0.318
C3	-1.173	-0.318
O4	2.225	0.223
O5	-2.225	0.223
H6	1.030	-1.411
H7	-1.030	-1.411

	O1	C2	C3	O4	O5	H6	H7
O1		1.3674	1.3674	2.2308	2.2308	2.0697	2.0697
C2	1.3674		2.3470	1.1823	3.4412	1.1029	2.4595
C3	1.3674	2.3470		3.4412	1.1823	2.4595	1.1029
O4	2.2308	1.1823	3.4412		4.4500	2.0246	3.6417
O5	2.2308	3.4412	1.1823	4.4500		3.6417	2.0246
H6	2.0697	1.1029	2.4595	2.0246	3.6417		2.0591
H7	2.0697	2.4595	1.1029	3.6417	2.0246	2.0591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.908	O1	C2	H6	113.388
O1	C3	O5	121.908	C2	O1	C3	118.225
O4	C2	H6	124.704

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

using model chemistry: PBE1PBE/6-311G*

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	-0.212
2	C	0.185
3	C	0.185
4	O	-0.262
5	O	-0.262
6	H	0.182
7	H	0.182

	x	y	z	Total
	0.000	0.000	-3.289	3.289
CHELPG
AIM
ESP

<r²>	123.824
(<r²>)^1/2	11.128