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	hartrees
Energy at 0K	-303.098204
Energy at 298.15K
HF Energy	-303.098204
Nuclear repulsion energy	159.585615

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	3005	2900	84.92	100.84	0.28	0.44
2	A₁	1930	1863	31.08	27.77	0.17	0.29
3	A₁	1457	1406	0.00	3.15	0.35	0.52
4	A₁	1147	1106	101.95	3.15	0.18	0.31
5	A₁	541	522	0.58	8.58	0.30	0.46
6	A₁	279	269	12.41	0.56	0.39	0.57
7	A₂	1034	998	0.00	1.06	0.75	0.86
8	A₂	185	178	0.00	0.16	0.75	0.86
9	B₁	1040	1004	0.69	3.08	0.75	0.86
10	B₁	132	128	4.39	0.08	0.75	0.86
11	B₂	2982	2878	0.34	1.64	0.75	0.86
12	B₂	1850	1786	607.32	2.51	0.75	0.86
13	B₂	1400	1351	7.12	7.66	0.75	0.86
14	B₂	1085	1047	579.49	2.15	0.75	0.86
15	B₂	712	687	40.42	0.04	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.385
C2	1.178	-0.321
C3	-1.178	-0.321
O4	2.232	0.225
O5	-2.232	0.225
H6	1.027	-1.414
H7	-1.027	-1.414

	O1	C2	C3	O4	O5	H6	H7
O1		1.3737	1.3737	2.2382	2.2382	2.0716	2.0716
C2	1.3737		2.3569	1.1868	3.4543	1.1036	2.4617
C3	1.3737	2.3569		3.4543	1.1868	2.4617	1.1036
O4	2.2382	1.1868	3.4543		4.4650	2.0342	3.6484
O5	2.2382	3.4543	1.1868	4.4650		3.6484	2.0342
H6	2.0716	1.1036	2.4617	2.0342	3.6484		2.0544
H7	2.0716	2.4617	1.1036	3.6484	2.0342	2.0544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.722	O1	C2	H6	113.040
O1	C3	O5	121.722	C2	O1	C3	118.164
O4	C2	H6	125.239

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.145
2	C	0.195
3	C	0.195
4	O	-0.233
5	O	-0.233
6	H	0.110
7	H	0.110

	x	y	z	Total
	0.000	0.000	-3.042	3.042
CHELPG
AIM
ESP

<r²>	124.301
(<r²>)^1/2	11.149