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	hartrees
Energy at 0K	-303.072503
Energy at 298.15K
HF Energy	-303.072503
Nuclear repulsion energy	160.187105

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	3044	2905	108.04	116.45	0.28	0.44
2	A₁	1957	1867	33.36	28.18	0.20	0.33
3	A₁	1467	1400	0.10	2.18	0.35	0.52
4	A₁	1164	1111	125.36	3.55	0.27	0.43
5	A₁	546	521	0.52	8.58	0.35	0.52
6	A₁	279	267	14.40	0.72	0.40	0.57
7	A₂	1033	986	0.00	1.66	0.75	0.86
8	A₂	178	170	0.00	0.43	0.75	0.86
9	B₁	1040	993	0.86	2.56	0.75	0.86
10	B₁	129	123	4.35	0.13	0.75	0.86
11	B₂	3022	2884	0.52	1.80	0.75	0.86
12	B₂	1879	1793	711.17	3.08	0.75	0.86
13	B₂	1414	1350	10.58	7.78	0.75	0.86
14	B₂	1110	1059	636.43	1.89	0.75	0.86
15	B₂	720	687	46.71	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.383
C2	1.174	-0.318
C3	-1.174	-0.318
O4	2.225	0.223
O5	-2.225	0.223
H6	1.032	-1.410
H7	-1.032	-1.410

	O1	C2	C3	O4	O5	H6	H7
O1		1.3677	1.3677	2.2306	2.2306	2.0686	2.0686
C2	1.3677		2.3486	1.1817	3.4420	1.1012	2.4613
C3	1.3677	2.3486		3.4420	1.1817	2.4613	1.1012
O4	2.2306	1.1817	3.4420		4.4497	2.0226	3.6429
O5	2.2306	3.4420	1.1817	4.4497		3.6429	2.0226
H6	2.0686	1.1012	2.4613	2.0226	3.6429		2.0630
H7	2.0686	2.4613	1.1012	3.6429	2.0226	2.0630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.908	O1	C2	H6	113.391
O1	C3	O5	121.908	C2	O1	C3	118.316
O4	C2	H6	124.701

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

using model chemistry: mPW1PW91/6-311G*

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	-0.219
2	C	0.195
3	C	0.195
4	O	-0.267
5	O	-0.267
6	H	0.182
7	H	0.182

	x	y	z	Total
	0.000	0.000	-3.320	3.320
CHELPG
AIM
ESP

<r²>	123.815
(<r²>)^1/2	11.127