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	hartrees
Energy at 0K	-301.304157
Energy at 298.15K
HF Energy	-301.304157
Nuclear repulsion energy	157.421319

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	3042	2889	99.69	100.69	0.29	0.45
2	A₁	1896	1800	19.77	18.30	0.17	0.29
3	A₁	1496	1421	0.51	2.74	0.42	0.59
4	A₁	1092	1037	106.68	7.51	0.20	0.33
5	A₁	539	512	1.11	10.37	0.39	0.56
6	A₁	265	252	10.90	0.65	0.52	0.69
7	A₂	1075	1021	0.00	2.27	0.75	0.86
8	A₂	184	174	0.00	0.49	0.75	0.86
9	B₁	1077	1022	0.03	3.02	0.75	0.86
10	B₁	130	123	2.78	0.12	0.75	0.86
11	B₂	3025	2872	1.72	3.44	0.75	0.86
12	B₂	1801	1710	529.63	2.08	0.75	0.86
13	B₂	1444	1371	1.97	14.40	0.75	0.86
14	B₂	1080	1026	552.10	1.57	0.75	0.86
15	B₂	704	668	38.68	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.399
C2	1.194	-0.324
C3	-1.194	-0.324
O4	2.269	0.219
O5	-2.269	0.219
H6	1.022	-1.408
H7	-1.022	-1.408

	O1	C2	C3	O4	O5	H6	H7
O1		1.3956	1.3956	2.2758	2.2758	2.0764	2.0764
C2	1.3956		2.3873	1.2042	3.5046	1.0979	2.4668
C3	1.3956	2.3873		3.5046	1.2042	2.4668	1.0979
O4	2.2758	1.2042	3.5046		4.5374	2.0497	3.6710
O5	2.2758	3.5046	1.2042	4.5374		3.6710	2.0497
H6	2.0764	1.0979	2.4668	2.0497	3.6710		2.0441
H7	2.0764	2.4668	1.0979	3.6710	2.0497	2.0441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	122.011	O1	C2	H6	112.214
O1	C3	O5	122.011	C2	O1	C3	117.587
O4	C2	H6	125.775

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

using model chemistry: mPW1PW91/3-21G*

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	-0.519
2	C	0.470
3	C	0.470
4	O	-0.415
5	O	-0.415
6	H	0.205
7	H	0.205

	x	y	z	Total
	0.000	0.000	-3.474	3.474
CHELPG
AIM
ESP

<r²>	127.598
(<r²>)^1/2	11.296