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	hartrees
Energy at 0K	-298.692194
Energy at 298.15K
HF Energy	-298.692194
Nuclear repulsion energy	154.318789

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	3227	2847	23.91	50.68	0.44	0.61
2	A₁	1963	1732	1.53	10.69	0.13	0.23
3	A₁	1485	1310	0.18	3.93	0.50	0.66
4	A₁	1140	1006	51.34	4.72	0.28	0.44
5	A₁	546	482	1.47	9.25	0.36	0.53
6	A₁	286	252	8.49	0.48	0.43	0.60
7	A₂	955	843	0.00	0.60	0.75	0.86
8	A₂	222	196	0.00	0.26	0.75	0.86
9	B₁	950	838	0.95	1.03	0.75	0.86
10	B₁	121	106	2.43	0.09	0.75	0.86
11	B₂	3233	2852	13.06	2.11	0.75	0.86
12	B₂	1872	1651	278.88	0.66	0.75	0.86
13	B₂	1452	1281	24.43	12.02	0.75	0.86
14	B₂	1164	1027	335.06	2.22	0.75	0.86
15	B₂	656	579	9.50	0.01	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.460
C2	1.191	-0.333
C3	-1.191	-0.333
O4	2.306	0.199
O5	-2.306	0.199
H6	0.975	-1.436
H7	-0.975	-1.436

	O1	C2	C3	O4	O5	H6	H7
O1		1.4306	1.4306	2.3212	2.3212	2.1324	2.1324
C2	1.4306		2.3812	1.2362	3.5373	1.1242	2.4304
C3	1.4306	2.3812		3.5373	1.2362	2.4304	1.1242
O4	2.3212	1.2362	3.5373		4.6128	2.1089	3.6662
O5	2.3212	3.5373	1.2362	4.6128		3.6662	2.1089
H6	2.1324	1.1242	2.4304	2.1089	3.6662		1.9498
H7	2.1324	2.4304	1.1242	3.6662	2.1089	1.9498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	120.836	O1	C2	H6	112.609
O1	C3	O5	120.836	C2	O1	C3	112.657
O4	C2	H6	126.555

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

using model chemistry: PBE1PBE/STO-3G

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	-0.151
2	C	0.160
3	C	0.160
4	O	-0.163
5	O	-0.163
6	H	0.078
7	H	0.078

	x	y	z	Total
	0.000	0.000	-2.282	2.282
CHELPG
AIM
ESP

<r²>	128.571
(<r²>)^1/2	11.339