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	hartrees
Energy at 0K	-303.090354
Energy at 298.15K
HF Energy	-303.090354
Nuclear repulsion energy	158.833187

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	3039	2926	79.14	131.03	0.31	0.48
2	A₁	1907	1835	29.76	47.67	0.19	0.31
3	A₁	1448	1394	0.07	3.41	0.41	0.58
4	A₁	1133	1091	109.93	3.43	0.14	0.25
5	A₁	532	512	0.31	9.46	0.28	0.43
6	A₁	273	263	14.83	0.89	0.38	0.55
7	A₂	1016	979	0.00	1.17	0.75	0.86
8	A₂	171	164	0.00	0.82	0.75	0.86
9	B₁	1024	986	0.03	3.08	0.75	0.86
10	B₁	133	128	4.19	0.12	0.75	0.86
11	B₂	3018	2905	1.03	1.10	0.75	0.86
12	B₂	1828	1760	737.72	2.99	0.75	0.86
13	B₂	1396	1344	9.92	6.76	0.75	0.86
14	B₂	1079	1038	696.13	2.47	0.75	0.86
15	B₂	702	675	48.06	0.05	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.380
C2	1.185	-0.325
C3	-1.185	-0.325
O4	2.242	0.231
O5	-2.242	0.231
H6	1.049	-1.419
H7	-1.049	-1.419

	O1	C2	C3	O4	O5	H6	H7
O1		1.3786	1.3786	2.2472	2.2472	2.0821	2.0821
C2	1.3786		2.3699	1.1945	3.4720	1.1022	2.4876
C3	1.3786	2.3699		3.4720	1.1945	2.4876	1.1022
O4	2.2472	1.1945	3.4720		4.4845	2.0358	3.6818
O5	2.2472	3.4720	1.1945	4.4845		3.6818	2.0358
H6	2.0821	1.1022	2.4876	2.0358	3.6818		2.0985
H7	2.0821	2.4876	1.1022	3.6818	2.0358	2.0985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.534	O1	C2	H6	113.664
O1	C3	O5	121.534	C2	O1	C3	118.527
O4	C2	H6	124.802

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.301
2	C	0.409
3	C	0.409
4	O	-0.389
5	O	-0.389
6	H	0.130
7	H	0.130

	x	y	z	Total
	0.000	0.000	-3.602	3.602
CHELPG
AIM
ESP

<r²>	126.163
(<r²>)^1/2	11.232