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	hartrees
Energy at 0K	-301.252934
Energy at 298.15K
HF Energy	-301.252934
Nuclear repulsion energy	157.501062

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	3057	2895	73.53	88.58	0.28	0.43
2	A₁	1920	1818	22.53	18.06	0.16	0.28
3	A₁	1511	1431	0.04	2.77	0.49	0.65
4	A₁	1114	1055	112.66	7.69	0.23	0.37
5	A₁	548	519	1.79	9.25	0.39	0.56
6	A₁	269	254	10.92	0.78	0.58	0.73
7	A₂	1084	1026	0.00	2.83	0.75	0.86
8	A₂	174	165	0.00	0.62	0.75	0.86
9	B₁	1085	1028	0.78	3.17	0.75	0.86
10	B₁	127	120	2.27	0.12	0.75	0.86
11	B₂	3039	2878	1.78	2.98	0.75	0.86
12	B₂	1828	1731	554.78	2.43	0.75	0.86
13	B₂	1461	1384	4.10	14.99	0.75	0.86
14	B₂	1129	1069	567.53	1.35	0.75	0.86
15	B₂	711	673	41.31	0.01	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.391
C2	1.196	-0.324
C3	-1.196	-0.324
O4	2.267	0.224
O5	-2.267	0.224
H6	1.035	-1.409
H7	-1.035	-1.409

	O1	C2	C3	O4	O5	H6	H7
O1		1.3933	1.3933	2.2734	2.2734	2.0766	2.0766
C2	1.3933		2.3913	1.2039	3.5061	1.0965	2.4808
C3	1.3933	2.3913		3.5061	1.2039	2.4808	1.0965
O4	2.2734	1.2039	3.5061		4.5345	2.0457	3.6845
O5	2.2734	3.5061	1.2039	4.5345		3.6845	2.0457
H6	2.0766	1.0965	2.4808	2.0457	3.6845		2.0709
H7	2.0766	2.4808	1.0965	3.6845	2.0457	2.0709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	122.004	O1	C2	H6	112.491
O1	C3	O5	122.004	C2	O1	C3	118.220
O4	C2	H6	125.506

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

using model chemistry: M06-2X/3-21G*

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	-0.548
2	C	0.498
3	C	0.498
4	O	-0.416
5	O	-0.416
6	H	0.193
7	H	0.193

	x	y	z	Total
	0.000	0.000	-3.662	3.662
CHELPG
AIM
ESP

<r²>	127.773
(<r²>)^1/2	11.304