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	hartrees
Energy at 0K	-60.417524
Energy at 298.15K
HF Energy	-60.417524
Nuclear repulsion energy	85.254742

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	3071	3071	137.28	114.78	0.31	0.47
2	A₁	1946	1946	30.72	39.32	0.16	0.28
3	A₁	1460	1460	0.00	2.15	0.43	0.60
4	A₁	1158	1158	121.98	3.79	0.23	0.37
5	A₁	540	540	0.29	8.48	0.33	0.50
6	A₁	277	277	16.80	0.65	0.47	0.64
7	A₂	1022	1022	0.00	1.30	0.75	0.86
8	A₂	166	166	0.00	0.67	0.75	0.86
9	B₁	1032	1032	0.29	0.66	0.75	0.86
10	B₁	125	125	5.07	0.10	0.75	0.86
11	B₂	3055	3055	0.39	2.07	0.75	0.86
12	B₂	1867	1867	799.62	2.99	0.75	0.86
13	B₂	1403	1403	18.50	9.18	0.75	0.86
14	B₂	1121	1121	706.96	1.88	0.75	0.86
15	B₂	705	705	43.97	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.390
C2	1.181	-0.324
C3	-1.181	-0.324
O4	2.248	0.226
O5	-2.248	0.226
H6	1.039	-1.425
H7	-1.039	-1.425

	O1	C2	C3	O4	O5	H6	H7
O1		1.3803	1.3803	2.2535	2.2535	2.0916	2.0916
C2	1.3803		2.3617	1.2003	3.4722	1.1095	2.4778
C3	1.3803	2.3617		3.4722	1.2003	2.4778	1.1095
O4	2.2535	1.2003	3.4722		4.4950	2.0457	3.6780
O5	2.2535	3.4722	1.2003	4.4950		3.6780	2.0457
H6	2.0916	1.1095	2.4778	2.0457	3.6780		2.0785
H7	2.0916	2.4778	1.1095	3.6780	2.0457	2.0785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.519	O1	C2	H6	113.856
O1	C3	O5	121.519	C2	O1	C3	117.625
O4	C2	H6	124.625

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

using model chemistry: wB97X-D/CEP-31G*

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	0.007
2	C	-0.125
3	C	-0.125
4	O	-0.046
5	O	-0.046
6	H	0.168
7	H	0.168

	x	y	z	Total
	0.000	0.000	-3.742	3.742
CHELPG
AIM
ESP

<r²>	99.261
(<r²>)^1/2	9.963