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	hartrees
Energy at 0K	-303.109504
Energy at 298.15K
HF Energy	-303.109504
Nuclear repulsion energy	160.378635

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	3029	2906	83.70	119.84	0.25	0.40
2	A₁	1943	1864	31.83	30.73	0.20	0.33
3	A₁	1450	1391	0.00	3.48	0.31	0.48
4	A₁	1168	1120	110.98	2.66	0.23	0.37
5	A₁	549	526	0.61	8.25	0.27	0.43
6	A₁	280	268	14.07	0.69	0.38	0.55
7	A₂	1034	992	0.00	1.08	0.75	0.86
8	A₂	187	180	0.00	0.35	0.75	0.86
9	B₁	1043	1001	0.12	1.71	0.75	0.86
10	B₁	133	127	5.10	0.10	0.75	0.86
11	B₂	3009	2886	1.64	1.36	0.75	0.86
12	B₂	1862	1787	684.37	3.18	0.75	0.86
13	B₂	1394	1337	6.70	5.07	0.75	0.86
14	B₂	1108	1063	642.34	2.05	0.75	0.86
15	B₂	720	691	43.08	0.01	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.386
C2	1.170	-0.318
C3	-1.170	-0.318
O4	2.221	0.222
O5	-2.221	0.222
H6	1.022	-1.408
H7	-1.022	-1.408

	O1	C2	C3	O4	O5	H6	H7
O1		1.3660	1.3660	2.2275	2.2275	2.0649	2.0649
C2	1.3660		2.3408	1.1818	3.4346	1.1001	2.4483
C3	1.3660	2.3408		3.4346	1.1818	2.4483	1.1001
O4	2.2275	1.1818	3.4346		4.4429	2.0241	3.6300
O5	2.2275	3.4346	1.1818	4.4429		3.6300	2.0241
H6	2.0649	1.1001	2.4483	2.0241	3.6300		2.0437
H7	2.0649	2.4483	1.1001	3.6300	2.0241	2.0437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.760	O1	C2	H6	113.276
O1	C3	O5	121.760	C2	O1	C3	117.928
O4	C2	H6	124.964

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

using model chemistry: mPW1PW91/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	-0.096
2	C	0.233
3	C	0.233
4	O	-0.220
5	O	-0.220
6	H	0.035
7	H	0.035

	x	y	z	Total
	0.000	0.000	-3.235	3.235
CHELPG
AIM
ESP

<r²>	123.471
(<r²>)^1/2	11.112