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	hartrees
Energy at 0K	-303.195223
Energy at 298.15K
HF Energy	-303.195223
Nuclear repulsion energy	159.296054

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	3002	2907	89.20	126.74	0.26	0.41
2	A₁	1893	1833	27.66	31.86	0.20	0.33
3	A₁	1435	1390	0.06	3.79	0.31	0.47
4	A₁	1131	1095	104.96	2.98	0.21	0.35
5	A₁	531	514	0.31	9.67	0.28	0.43
6	A₁	271	262	13.30	0.69	0.33	0.49
7	A₂	1013	981	0.00	0.95	0.75	0.86
8	A₂	188	182	0.00	0.31	0.75	0.86
9	B₁	1022	989	0.00	1.86	0.75	0.86
10	B₁	131	127	5.00	0.11	0.75	0.86
11	B₂	2983	2888	1.33	1.50	0.75	0.86
12	B₂	1813	1755	647.58	3.21	0.75	0.86
13	B₂	1381	1337	5.59	5.36	0.75	0.86
14	B₂	1047	1014	631.23	2.50	0.75	0.86
15	B₂	701	679	42.21	0.03	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.395
C2	1.178	-0.322
C3	-1.178	-0.322
O4	2.236	0.220
O5	-2.236	0.220
H6	1.021	-1.411
H7	-1.021	-1.411

	O1	C2	C3	O4	O5	H6	H7
O1		1.3794	1.3794	2.2433	2.2433	2.0748	2.0748
C2	1.3794		2.3569	1.1885	3.4576	1.1008	2.4544
C3	1.3794	2.3569		3.4576	1.1885	2.4544	1.1008
O4	2.2433	1.1885	3.4576		4.4729	2.0342	3.6428
O5	2.2433	3.4576	1.1885	4.4729		3.6428	2.0342
H6	2.0748	1.1008	2.4544	2.0342	3.6428		2.0417
H7	2.0748	2.4544	1.1008	3.6428	2.0342	2.0417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.581	O1	C2	H6	113.082
O1	C3	O5	121.581	C2	O1	C3	117.375
O4	C2	H6	125.337

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.104
2	C	0.246
3	C	0.246
4	O	-0.223
5	O	-0.223
6	H	0.029
7	H	0.029

	x	y	z	Total
	0.000	0.000	-3.177	3.177
CHELPG
AIM
ESP

<r²>	124.845
(<r²>)^1/2	11.173