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	hartrees
Energy at 0K	-302.890783
Energy at 298.15K
HF Energy	-302.890783
Nuclear repulsion energy	160.320226

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	3020	2903	85.04	121.41	0.25	0.39
2	A₁	1942	1866	31.73	30.60	0.20	0.34
3	A₁	1446	1389	0.00	3.45	0.32	0.48
4	A₁	1166	1121	110.59	2.64	0.23	0.38
5	A₁	549	527	0.59	8.38	0.27	0.43
6	A₁	281	270	13.98	0.70	0.38	0.55
7	A₂	1031	991	0.00	1.06	0.75	0.86
8	A₂	188	181	0.00	0.34	0.75	0.86
9	B₁	1041	1000	0.11	1.80	0.75	0.86
10	B₁	133	128	5.09	0.11	0.75	0.86
11	B₂	3000	2883	1.74	1.34	0.75	0.86
12	B₂	1861	1789	679.82	3.17	0.75	0.86
13	B₂	1389	1335	6.30	5.07	0.75	0.86
14	B₂	1106	1063	638.33	2.09	0.75	0.86
15	B₂	719	691	42.91	0.02	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.386
C2	1.171	-0.318
C3	-1.171	-0.318
O4	2.222	0.222
O5	-2.222	0.222
H6	1.021	-1.410
H7	-1.021	-1.410

	O1	C2	C3	O4	O5	H6	H7
O1		1.3663	1.3663	2.2284	2.2284	2.0658	2.0658
C2	1.3663		2.3411	1.1823	3.4355	1.1016	2.4480
C3	1.3663	2.3411		3.4355	1.1823	2.4480	1.1016
O4	2.2284	1.1823	3.4355		4.4445	2.0260	3.6302
O5	2.2284	3.4355	1.1823	4.4445		3.6302	2.0260
H6	2.0658	1.1016	2.4480	2.0260	3.6302		2.0415
H7	2.0658	2.4480	1.1016	3.6302	2.0260	2.0415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.773	O1	C2	H6	113.235
O1	C3	O5	121.773	C2	O1	C3	117.899
O4	C2	H6	124.992

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

using model chemistry: HSEh1PBE/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	-0.091
2	C	0.222
3	C	0.222
4	O	-0.217
5	O	-0.217
6	H	0.040
7	H	0.040

	x	y	z	Total
	0.000	0.000	-3.218	3.218
CHELPG
AIM
ESP

<r²>	123.580
(<r²>)^1/2	11.117