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	hartrees
Energy at 0K	-301.386141
Energy at 298.15K
HF Energy	-301.386141
Nuclear repulsion energy	156.714395

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	3014	2908	104.30	99.81	0.30	0.46
2	A₁	1866	1800	18.90	17.73	0.16	0.28
3	A₁	1487	1435	0.24	2.83	0.47	0.64
4	A₁	1064	1027	99.52	7.71	0.19	0.33
5	A₁	528	509	0.81	11.20	0.38	0.55
6	A₁	262	253	9.77	0.67	0.49	0.66
7	A₂	1062	1025	0.00	2.09	0.75	0.86
8	A₂	181	175	0.00	0.43	0.75	0.86
9	B₁	1062	1025	0.03	3.21	0.75	0.86
10	B₁	128	123	2.65	0.11	0.75	0.86
11	B₂	2993	2888	1.99	3.64	0.75	0.86
12	B₂	1771	1709	507.04	1.93	0.75	0.86
13	B₂	1434	1384	2.60	15.12	0.75	0.86
14	B₂	1038	1001	544.61	1.79	0.75	0.86
15	B₂	695	670	39.58	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.403
C2	1.202	-0.326
C3	-1.202	-0.326
O4	2.279	0.219
O5	-2.279	0.219
H6	1.027	-1.411
H7	-1.027	-1.411

	O1	C2	C3	O4	O5	H6	H7
O1		1.4052	1.4052	2.2863	2.2863	2.0845	2.0845
C2	1.4052		2.4031	1.2072	3.5228	1.0990	2.4790
C3	1.4052	2.4031		3.5228	1.2072	2.4790	1.0990
O4	2.2863	1.2072	3.5228		4.5578	2.0549	3.6861
O5	2.2863	3.5228	1.2072	4.5578		3.6861	2.0549
H6	2.0845	1.0990	2.4790	2.0549	3.6861		2.0547
H7	2.0845	2.4790	1.0990	3.6861	2.0549	2.0547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.947	O1	C2	H6	112.111
O1	C3	O5	121.947	C2	O1	C3	117.534
O4	C2	H6	125.942

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

using model chemistry: B3LYP/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	-0.494
2	C	0.464
3	C	0.464
4	O	-0.399
5	O	-0.399
6	H	0.182
7	H	0.182

	x	y	z	Total
	0.000	0.000	-3.338	3.338
CHELPG
AIM
ESP

<r²>	128.592
(<r²>)^1/2	11.340