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	hartrees
Energy at 0K	-298.886057
Energy at 298.15K
HF Energy	-298.886057
Nuclear repulsion energy	153.676984

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	3189	2822	26.53	52.00	0.44	0.61
2	A₁	1934	1712	1.41	10.45	0.13	0.23
3	A₁	1468	1300	0.13	3.82	0.50	0.66
4	A₁	1119	990	49.38	4.83	0.26	0.41
5	A₁	536	474	1.30	9.80	0.36	0.53
6	A₁	281	248	8.19	0.47	0.41	0.58
7	A₂	939	831	0.00	0.53	0.75	0.86
8	A₂	219	194	0.00	0.22	0.75	0.86
9	B₁	935	828	1.26	1.06	0.75	0.86
10	B₁	120	106	2.41	0.09	0.75	0.86
11	B₂	3195	2827	12.80	2.36	0.75	0.86
12	B₂	1843	1631	269.00	0.62	0.75	0.86
13	B₂	1437	1271	22.78	12.14	0.75	0.86
14	B₂	1132	1002	332.47	2.36	0.75	0.86
15	B₂	647	573	9.18	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.464
C2	1.197	-0.335
C3	-1.197	-0.335
O4	2.316	0.199
O5	-2.316	0.199
H6	0.979	-1.440
H7	-0.979	-1.440

	O1	C2	C3	O4	O5	H6	H7
O1		1.4387	1.4387	2.3310	2.3310	2.1408	2.1408
C2	1.4387		2.3935	1.2399	3.5530	1.1265	2.4406
C3	1.4387	2.3935		3.5530	1.2399	2.4406	1.1265
O4	2.3310	1.2399	3.5530		4.6318	2.1150	3.6803
O5	2.3310	3.5530	1.2399	4.6318		3.6803	2.1150
H6	2.1408	1.1265	2.4406	2.1150	3.6803		1.9584
H7	2.1408	2.4406	1.1265	3.6803	2.1150	1.9584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	120.791	O1	C2	H6	112.575
O1	C3	O5	120.791	C2	O1	C3	112.581
O4	C2	H6	126.634

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

using model chemistry: B3PW91/STO-3G

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	-0.147
2	C	0.158
3	C	0.158
4	O	-0.161
5	O	-0.161
6	H	0.077
7	H	0.077

	x	y	z	Total
	0.000	0.000	-2.258	2.258
CHELPG
AIM
ESP

<r²>	129.511
(<r²>)^1/2	11.380