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	hartrees
Energy at 0K	-303.108440
Energy at 298.15K
HF Energy	-303.108440
Nuclear repulsion energy	160.509507

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	3028	3028	72.69	118.48	0.25	0.41
2	A₁	1943	1943	31.67	45.97	0.16	0.27
3	A₁	1449	1449	0.00	3.47	0.40	0.57
4	A₁	1167	1167	105.43	2.21	0.12	0.22
5	A₁	549	549	0.60	8.31	0.22	0.35
6	A₁	280	280	14.62	0.64	0.30	0.47
7	A₂	1034	1034	0.00	0.60	0.75	0.86
8	A₂	184	184	0.00	0.45	0.75	0.86
9	B₁	1042	1042	0.04	1.54	0.75	0.86
10	B₁	133	133	5.25	0.08	0.75	0.86
11	B₂	3008	3008	2.78	0.48	0.75	0.86
12	B₂	1862	1862	729.28	2.45	0.75	0.86
13	B₂	1394	1394	7.31	4.00	0.75	0.86
14	B₂	1106	1106	672.72	2.07	0.75	0.86
15	B₂	721	721	46.25	0.08	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.384
C2	1.170	-0.318
C3	-1.170	-0.318
O4	2.219	0.223
O5	-2.219	0.223
H6	1.025	-1.409
H7	-1.025	-1.409

	O1	C2	C3	O4	O5	H6	H7
O1		1.3645	1.3645	2.2251	2.2251	2.0648	2.0648
C2	1.3645		2.3401	1.1807	3.4323	1.1003	2.4508
C3	1.3645	2.3401		3.4323	1.1807	2.4508	1.1003
O4	2.2251	1.1807	3.4323		4.4385	2.0226	3.6314
O5	2.2251	3.4323	1.1807	4.4385		3.6314	2.0226
H6	2.0648	1.1003	2.4508	2.0226	3.6314		2.0494
H7	2.0648	2.4508	1.1003	3.6314	2.0226	2.0494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.739	O1	C2	H6	113.373
O1	C3	O5	121.739	C2	O1	C3	118.074
O4	C2	H6	124.888

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-0.542
2	C	0.764
3	C	0.764
4	O	-0.617
5	O	-0.617
6	H	0.124
7	H	0.124

	x	y	z	Total
	0.000	0.000	-3.350	3.350
CHELPG
AIM
ESP

<r²>	123.545
(<r²>)^1/2	11.115