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	hartrees
Energy at 0K	-303.195238
Energy at 298.15K
HF Energy	-303.195238
Nuclear repulsion energy	159.571210

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	3007	2907	86.54	125.02	0.25	0.40
2	A₁	1908	1845	32.09	30.14	0.20	0.33
3	A₁	1445	1397	0.00	3.40	0.32	0.49
4	A₁	1135	1097	106.34	2.71	0.22	0.36
5	A₁	536	518	0.40	9.02	0.28	0.43
6	A₁	276	267	13.30	0.70	0.37	0.54
7	A₂	1023	989	0.00	1.06	0.75	0.86
8	A₂	180	174	0.00	0.30	0.75	0.86
9	B₁	1031	997	0.10	1.89	0.75	0.86
10	B₁	131	127	4.62	0.10	0.75	0.86
11	B₂	2985	2885	1.26	1.74	0.75	0.86
12	B₂	1830	1769	658.19	3.16	0.75	0.86
13	B₂	1390	1343	6.17	5.51	0.75	0.86
14	B₂	1062	1026	647.53	2.27	0.75	0.86
15	B₂	712	688	47.84	0.04	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.383
C2	1.182	-0.321
C3	-1.182	-0.321
O4	2.233	0.226
O5	-2.233	0.226
H6	1.037	-1.411
H7	-1.037	-1.411

	O1	C2	C3	O4	O5	H6	H7
O1		1.3758	1.3758	2.2383	2.2383	2.0727	2.0727
C2	1.3758		2.3632	1.1850	3.4579	1.0997	2.4719
C3	1.3758	2.3632		3.4579	1.1850	2.4719	1.0997
O4	2.2383	1.1850	3.4579		4.4655	2.0274	3.6566
O5	2.2383	3.4579	1.1850	4.4655		3.6566	2.0274
H6	2.0727	1.0997	2.4719	2.0274	3.6566		2.0738
H7	2.0727	2.4719	1.0997	3.6566	2.0274	2.0738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.695	O1	C2	H6	113.245
O1	C3	O5	121.695	C2	O1	C3	118.384
O4	C2	H6	125.059

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.116
2	C	0.232
3	C	0.232
4	O	-0.219
5	O	-0.219
6	H	0.045
7	H	0.045

	x	y	z	Total
	0.000	0.000	-3.276	3.276
CHELPG
AIM
ESP

<r²>	124.860
(<r²>)^1/2	11.174