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	hartrees
Energy at 0K	-60.314915
Energy at 298.15K
HF Energy	-60.314915
Nuclear repulsion energy	83.253096

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	3024	2947	102.09	140.37	0.31	0.47
2	A₁	1757	1713	20.30	36.13	0.14	0.24
3	A₁	1421	1385	0.09	2.92	0.31	0.47
4	A₁	1025	999	95.74	6.62	0.24	0.39
5	A₁	492	480	0.31	14.32	0.35	0.52
6	A₁	239	233	14.28	0.78	0.42	0.59
7	A₂	981	956	0.00	1.82	0.75	0.86
8	A₂	148	144	0.00	0.80	0.75	0.86
9	B₁	989	963	1.24	2.09	0.75	0.86
10	B₁	123	120	2.23	0.10	0.75	0.86
11	B₂	3004	2928	0.51	4.64	0.75	0.86
12	B₂	1677	1634	636.86	3.25	0.75	0.86
13	B₂	1378	1343	8.13	12.81	0.75	0.86
14	B₂	1010	984	679.59	2.96	0.75	0.86
15	B₂	655	638	49.47	0.03	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.376
C2	1.227	-0.341
C3	-1.227	-0.341
O4	2.303	0.247
O5	-2.303	0.247
H6	1.104	-1.437
H7	-1.104	-1.437

	O1	C2	C3	O4	O5	H6	H7
O1		1.4212	1.4212	2.3062	2.3062	2.1226	2.1226
C2	1.4212		2.4542	1.2260	3.5785	1.1027	2.5760
C3	1.4212	2.4542		3.5785	1.2260	2.5760	1.1027
O4	2.3062	1.2260	3.5785		4.6053	2.0671	3.8004
O5	2.3062	3.5785	1.2260	4.6053		3.8004	2.0671
H6	2.1226	1.1027	2.5760	2.0671	3.8004		2.2084
H7	2.1226	2.5760	1.1027	3.8004	2.0671	2.2084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.020	O1	C2	H6	113.897
O1	C3	O5	121.020	C2	O1	C3	119.407
O4	C2	H6	125.084

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

using model chemistry: B3LYP/CEP-121G

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	-0.107
2	C	0.002
3	C	0.002
4	O	-0.075
5	O	-0.075
6	H	0.126
7	H	0.126

	x	y	z	Total
	0.000	0.000	-4.274	4.274
CHELPG
AIM
ESP

<r²>	104.345
(<r²>)^1/2	10.215