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	hartrees
Energy at 0K	-302.747209
Energy at 298.15K
HF Energy	-302.747209
Nuclear repulsion energy	159.739317

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	3059	2916	98.17	107.94	0.28	0.44
2	A₁	1970	1878	31.11	27.73	0.19	0.32
3	A₁	1474	1404	0.00	2.51	0.31	0.47
4	A₁	1176	1121	119.25	4.51	0.22	0.36
5	A₁	549	524	0.84	8.44	0.36	0.53
6	A₁	282	269	13.88	0.73	0.46	0.63
7	A₂	1036	987	0.00	1.80	0.75	0.86
8	A₂	180	171	0.00	0.40	0.75	0.86
9	B₁	1043	994	1.12	3.69	0.75	0.86
10	B₁	132	126	4.23	0.09	0.75	0.86
11	B₂	3039	2897	0.18	2.15	0.75	0.86
12	B₂	1891	1802	657.25	2.96	0.75	0.86
13	B₂	1418	1351	10.67	9.10	0.75	0.86
14	B₂	1136	1083	597.24	2.19	0.75	0.86
15	B₂	715	681	38.44	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.383
C2	1.174	-0.320
C3	-1.174	-0.320
O4	2.230	0.225
O5	-2.230	0.225
H6	1.029	-1.415
H7	-1.029	-1.415

	O1	C2	C3	O4	O5	H6	H7
O1		1.3684	1.3684	2.2360	2.2360	2.0713	2.0713
C2	1.3684		2.3476	1.1893	3.4477	1.1038	2.4595
C3	1.3684	2.3476		3.4477	1.1893	2.4595	1.1038
O4	2.2360	1.1893	3.4477		4.4609	2.0330	3.6487
O5	2.2360	3.4477	1.1893	4.4609		3.6487	2.0330
H6	2.0713	1.1038	2.4595	2.0330	3.6487		2.0579
H7	2.0713	2.4595	1.1038	3.6487	2.0330	2.0579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.752	O1	C2	H6	113.392
O1	C3	O5	121.752	C2	O1	C3	118.134
O4	C2	H6	124.856

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

using model chemistry: PBE1PBE/6-31G**

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	-0.378
2	C	0.398
3	C	0.398
4	O	-0.367
5	O	-0.367
6	H	0.158
7	H	0.158

	x	y	z	Total
	0.000	0.000	-3.220	3.220
CHELPG
AIM
ESP

<r²>	124.118
(<r²>)^1/2	11.141