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	hartrees
Energy at 0K	-302.895722
Energy at 298.15K
HF Energy	-302.895722
Nuclear repulsion energy	160.286571

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	3022	2906	72.31	125.06	0.24	0.39
2	A₁	1933	1859	31.61	48.34	0.15	0.26
3	A₁	1441	1386	0.00	3.43	0.42	0.59
4	A₁	1163	1119	104.91	2.11	0.12	0.21
5	A₁	547	526	0.59	8.59	0.21	0.34
6	A₁	280	269	14.50	0.64	0.26	0.42
7	A₂	1029	990	0.00	0.43	0.75	0.86
8	A₂	187	180	0.00	0.44	0.75	0.86
9	B₁	1038	998	0.00	1.39	0.75	0.86
10	B₁	133	128	5.36	0.07	0.75	0.86
11	B₂	3001	2887	2.87	0.32	0.75	0.86
12	B₂	1852	1781	723.22	2.45	0.75	0.86
13	B₂	1385	1332	6.84	3.64	0.75	0.86
14	B₂	1101	1059	667.36	2.19	0.75	0.86
15	B₂	718	690	44.92	0.11	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.385
C2	1.171	-0.319
C3	-1.171	-0.319
O4	2.222	0.223
O5	-2.222	0.223
H6	1.024	-1.410
H7	-1.024	-1.410

	O1	C2	C3	O4	O5	H6	H7
O1		1.3665	1.3665	2.2283	2.2283	2.0672	2.0672
C2	1.3665		2.3421	1.1827	3.4364	1.1012	2.4517
C3	1.3665	2.3421		3.4364	1.1827	2.4517	1.1012
O4	2.2283	1.1827	3.4364		4.4447	2.0254	3.6343
O5	2.2283	3.4364	1.1827	4.4447		3.6343	2.0254
H6	2.0672	1.1012	2.4517	2.0254	3.6343		2.0487
H7	2.0672	2.4517	1.1012	3.6343	2.0254	2.0487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.720	O1	C2	H6	113.366
O1	C3	O5	121.720	C2	O1	C3	117.959
O4	C2	H6	124.913

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

using model chemistry: HSEh1PBE/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	-0.091
2	C	0.138
3	C	0.138
4	O	-0.520
5	O	-0.520
6	H	0.428
7	H	0.428

	x	y	z	Total
	0.000	0.000	-3.301	3.301
CHELPG
AIM
ESP

<r²>	123.843
(<r²>)^1/2	11.128