Table 3.

Comparison of the fingerprint vibrational frequencies obtained theoretically (configuration 1) and experimentally for 3-Ishwarone:

Exp. (cm−1)	Theor. (cm−1)	Δteor-exp (cm−1) a
828	824	4 [0,5]
858	856	2 [0,2]
905	899	6 [0,6]
931	930	1 [0,1]
1006	997	9 [0,9]
1034	1017	17 [1,6]
1067	1040	27 [2,5]
1092	1078	14 [1,3]
1107	1089	18 [1,6]
1124	1107	17 [1,5]
1168	1148	20 [1,7]
1246	1220	26 [1,2]
	MAD=	13 [1,2]

^a values in brackets presents the percentage deviation in relation to calculated value.