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	hartrees
Energy at 0K	-303.209542
Energy at 298.15K
HF Energy	-303.209542
Nuclear repulsion energy	159.622778

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	3011	3011	80.94	125.72	0.25	0.40
2	A₁	1905	1905	32.35	35.43	0.19	0.31
3	A₁	1443	1443	0.00	3.47	0.34	0.51
4	A₁	1133	1133	105.11	2.87	0.20	0.34
5	A₁	536	536	0.39	9.13	0.27	0.42
6	A₁	276	276	13.66	0.70	0.37	0.54
7	A₂	1023	1023	0.00	0.98	0.75	0.86
8	A₂	179	179	0.00	0.41	0.75	0.86
9	B₁	1032	1032	0.02	1.52	0.75	0.86
10	B₁	131	131	4.79	0.10	0.75	0.86
11	B₂	2988	2988	1.43	1.19	0.75	0.86
12	B₂	1826	1826	684.40	3.24	0.75	0.86
13	B₂	1389	1389	6.86	5.21	0.75	0.86
14	B₂	1060	1060	666.86	2.21	0.75	0.86
15	B₂	711	711	49.57	0.04	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.382
C2	1.182	-0.321
C3	-1.182	-0.321
O4	2.232	0.227
O5	-2.232	0.227
H6	1.039	-1.412
H7	-1.039	-1.412

	O1	C2	C3	O4	O5	H6	H7
O1		1.3751	1.3751	2.2371	2.2371	2.0732	2.0732
C2	1.3751		2.3631	1.1846	3.4570	1.0998	2.4740
C3	1.3751	2.3631		3.4570	1.1846	2.4740	1.0998
O4	2.2371	1.1846	3.4570		4.4634	2.0266	3.6583
O5	2.2371	3.4570	1.1846	4.4634		3.6583	2.0266
H6	2.0732	1.0998	2.4740	2.0266	3.6583		2.0782
H7	2.0732	2.4740	1.0998	3.6583	2.0266	2.0782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.673	O1	C2	H6	113.327
O1	C3	O5	121.673	C2	O1	C3	118.463
O4	C2	H6	125.000

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.146
2	C	0.198
3	C	0.198
4	O	-0.207
5	O	-0.207
6	H	0.083
7	H	0.083

	x	y	z	Total
	0.000	0.000	-3.333	3.333
CHELPG
AIM
ESP

<r²>	124.937
(<r²>)^1/2	11.178