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	hartrees
Energy at 0K	-297.739747
Energy at 298.15K
HF Energy	-297.441877
Nuclear repulsion energy	153.483408

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	3273	2909	41.46	53.77	0.36	0.53
2	A₁	1845	1640	0.04	0.59	0.06	0.12
3	A₁	1518	1349	0.09	5.07	0.47	0.64
4	A₁	1150	1023	54.13	4.55	0.58	0.74
5	A₁	552	491	1.89	7.85	0.37	0.54
6	A₁	294	262	7.26	0.40	0.48	0.65
7	A₂	952	846	0.00	0.17	0.75	0.86
8	A₂	211	188	0.00	0.16	0.75	0.86
9	B₁	936	832	0.05	1.47	0.75	0.86
10	B₁	111	98	1.50	0.06	0.75	0.86
11	B₂	3276	2912	11.10	0.97	0.75	0.86
12	B₂	1751	1557	279.98	0.21	0.75	0.86
13	B₂	1485	1320	40.13	13.39	0.75	0.86
14	B₂	1186	1054	334.73	2.04	0.75	0.86
15	B₂	660	587	6.61	0.00	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.461
C2	1.190	-0.335
C3	-1.190	-0.335
O4	2.320	0.201
O5	-2.320	0.201
H6	0.984	-1.442
H7	-0.984	-1.442

	O1	C2	C3	O4	O5	H6	H7
O1		1.4311	1.4311	2.3350	2.3350	2.1423	2.1423
C2	1.4311		2.3791	1.2510	3.5505	1.1261	2.4393
C3	1.4311	2.3791		3.5505	1.2510	2.4393	1.1261
O4	2.3350	1.2510	3.5505		4.6408	2.1172	3.6900
O5	2.3350	3.5505	1.2510	4.6408		3.6900	2.1172
H6	2.1423	1.1261	2.4393	2.1172	3.6900		1.9681
H7	2.1423	2.4393	1.1261	3.6900	2.1172	1.9681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O4	120.904	O1	C2	H6	113.264
O1	C3	O5	120.904	C2	O1	C3	112.444
O4	C2	H6	125.832

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

using model chemistry: MP2=FULL/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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