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	hartrees
Energy at 0K	-302.972234
Energy at 298.15K
HF Energy	-302.972234
Nuclear repulsion energy	159.924572

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	3063	2907	98.72	106.26	0.28	0.44
2	A₁	1973	1873	31.16	27.87	0.19	0.32
3	A₁	1467	1393	0.01	2.52	0.33	0.49
4	A₁	1176	1116	120.93	4.60	0.22	0.36
5	A₁	548	520	0.96	8.35	0.36	0.53
6	A₁	278	264	13.73	0.74	0.44	0.61
7	A₂	1036	983	0.00	1.77	0.75	0.86
8	A₂	181	172	0.00	0.40	0.75	0.86
9	B₁	1043	990	1.33	3.77	0.75	0.86
10	B₁	132	126	4.20	0.09	0.75	0.86
11	B₂	3044	2889	0.15	2.10	0.75	0.86
12	B₂	1894	1798	662.58	2.94	0.75	0.86
13	B₂	1418	1346	11.64	9.26	0.75	0.86
14	B₂	1137	1080	603.57	2.15	0.75	0.86
15	B₂	714	678	38.79	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.383
C2	1.173	-0.320
C3	-1.173	-0.320
O4	2.228	0.224
O5	-2.228	0.224
H6	1.026	-1.411
H7	-1.026	-1.411

	O1	C2	C3	O4	O5	H6	H7
O1		1.3671	1.3671	2.2340	2.2340	2.0672	2.0672
C2	1.3671		2.3453	1.1877	3.4443	1.1015	2.4551
C3	1.3671	2.3453		3.4443	1.1877	2.4551	1.1015
O4	2.2340	1.1877	3.4443		4.4568	2.0300	3.6426
O5	2.2340	3.4443	1.1877	4.4568		3.6426	2.0300
H6	2.0672	1.1015	2.4551	2.0300	3.6426		2.0526
H7	2.0672	2.4551	1.1015	3.6426	2.0300	2.0526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	121.806	O1	C2	H6	113.297
O1	C3	O5	121.806	C2	O1	C3	118.135
O4	C2	H6	124.897

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

using model chemistry: B1B95/6-31G*

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	-0.381
2	C	0.408
3	C	0.408
4	O	-0.367
5	O	-0.367
6	H	0.150
7	H	0.150

	x	y	z	Total
	0.000	0.000	-3.214	3.214
CHELPG
AIM
ESP

<r²>	123.846
(<r²>)^1/2	11.129