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	hartrees
Energy at 0K	-302.808438
Energy at 298.15K
HF Energy	-302.808438
Nuclear repulsion energy	157.650976

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	2931	2931	80.92	140.57	0.27	0.42
2	A₁	1835	1835	23.48	53.52	0.15	0.27
3	A₁	1359	1359	0.58	3.60	0.46	0.63
4	A₁	1086	1086	87.95	2.22	0.08	0.15
5	A₁	511	511	0.15	12.07	0.21	0.35
6	A₁	264	264	12.75	0.76	0.17	0.29
7	A₂	962	962	0.00	0.16	0.75	0.86
8	A₂	193	193	0.00	0.40	0.75	0.86
9	B₁	969	969	0.61	2.20	0.75	0.86
10	B₁	131	131	4.82	0.07	0.75	0.86
11	B₂	2914	2914	2.66	0.29	0.75	0.86
12	B₂	1758	1758	641.04	2.02	0.75	0.86
13	B₂	1313	1313	4.43	4.06	0.75	0.86
14	B₂	986	986	625.75	3.31	0.75	0.86
15	B₂	676	676	40.26	0.25	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.401
C2	1.189	-0.326
C3	-1.189	-0.326
O4	2.258	0.223
O5	-2.258	0.223
H6	1.030	-1.430
H7	-1.030	-1.430

	O1	C2	C3	O4	O5	H6	H7
O1		1.3934	1.3934	2.2647	2.2647	2.1008	2.1008
C2	1.3934		2.3770	1.2022	3.4898	1.1154	2.4776
C3	1.3934	2.3770		3.4898	1.2022	2.4776	1.1154
O4	2.2647	1.2022	3.4898		4.5154	2.0599	3.6797
O5	2.2647	3.4898	1.2022	4.5154		3.6797	2.0599
H6	2.1008	1.1154	2.4776	2.0599	3.6797		2.0590
H7	2.1008	2.4776	1.1154	3.6797	2.0599	2.0590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.329	O1	C2	H6	113.266
O1	C3	O5	121.329	C2	O1	C3	117.075
O4	C2	H6	125.404

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

using model chemistry: PBEPBEultrafine/daug-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	-0.207
2	C	1.089
3	C	1.089
4	O	-0.575
5	O	-0.575
6	H	-0.410
7	H	-0.410

	x	y	z	Total
	0.000	0.000	-3.154	3.154
CHELPG
AIM
ESP

<r²>	127.310
(<r²>)^1/2	11.283