IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH₂CHO (Vinyloxy radical)

HF/SDD

Frequency in cm^-1

	Calculated			Experimental
Mode Number	Symmetry	Frequency	diff	Symmetry	Frequency	Comment
1	A'	3120
2	A'	3016
3	A'	3002	174	A'	2828	CH stretch
4	A'	1453	-75	A'	1528	CCO stretch
5	A'	1386	-100	A'	1486	CH2 scissors
6	A'	1170	-206	A'	1376	OCH deform
7	A'	1124	-19	A'	1143	CC stretch
8	A'	947	-10	A'	957	CC stretch
9	A'	476	-24	A'	500	CCO bend
10	A"	895	192	A"	703	CHO wag
11	A"	801	244	A"	557	CH2 wag
12	A"	525	121	A"	404	Torsion

The calculated vibrational frequencies were scaled by 0.9004

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.