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	hartrees
Energy at 0K	-303.128919
Energy at 298.15K
HF Energy	-303.128919
Nuclear repulsion energy	158.566041

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	3017	2919	80.65	132.75	0.26	0.41
2	A₁	1873	1812	26.49	48.75	0.16	0.28
3	A₁	1409	1363	0.19	3.90	0.41	0.58
4	A₁	1122	1086	96.69	2.62	0.11	0.19
5	A₁	524	507	0.28	10.21	0.22	0.36
6	A₁	267	259	14.22	0.73	0.23	0.38
7	A₂	1005	972	0.00	0.37	0.75	0.86
8	A₂	191	185	0.00	0.47	0.75	0.86
9	B₁	1010	977	0.21	1.65	0.75	0.86
10	B₁	132	128	5.16	0.09	0.75	0.86
11	B₂	3000	2902	2.12	0.51	0.75	0.86
12	B₂	1793	1734	684.56	2.70	0.75	0.86
13	B₂	1363	1319	6.26	3.88	0.75	0.86
14	B₂	1035	1001	651.45	2.90	0.75	0.86
15	B₂	690	667	43.32	0.14	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.397
C2	1.182	-0.325
C3	-1.182	-0.325
O4	2.245	0.223
O5	-2.245	0.223
H6	1.027	-1.421
H7	-1.027	-1.421

	O1	C2	C3	O4	O5	H6	H7
O1		1.3849	1.3849	2.2515	2.2515	2.0872	2.0872
C2	1.3849		2.3636	1.1960	3.4702	1.1063	2.4651
C3	1.3849	2.3636		3.4702	1.1960	2.4651	1.1063
O4	2.2515	1.1960	3.4702		4.4896	2.0458	3.6610
O5	2.2515	3.4702	1.1960	4.4896		3.6610	2.0458
H6	2.0872	1.1063	2.4651	2.0458	3.6610		2.0531
H7	2.0872	2.4651	1.1063	3.6610	2.0458	2.0531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.301	O1	C2	H6	113.351
O1	C3	O5	121.301	C2	O1	C3	117.160
O4	C2	H6	125.348

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	-0.511
2	C	0.878
3	C	0.878
4	O	-0.433
5	O	-0.433
6	H	-0.190
7	H	-0.190

	x	y	z	Total
	0.000	0.000	-3.319	3.319
CHELPG
AIM
ESP

<r²>	125.984
(<r²>)^1/2	11.224