. Author manuscript; available in PMC: 2015 Dec 16.

Published in final edited form as: J Chem Phys. 2014 Sep 14;141(10):104305. doi: 10.1063/1.4894501

TABLE II.

Theoretical and experimental spectroscopic constants for AlCCCN isomer. Theoretical rotational constants have been corrected with vibration-rotation interaction estimated at MP2/aug-cc-pVTZ level.

Parameter	Theoretical	Experimental
B (MHz)	1329.2^a / 1337.9^b	1340.757500 (32)
D (kHz)	0.0600^c	0.0673 (14)
eQq (Al) (MHz)	−38.224^d	−38.5993 (8)
eQq (N) (MHz)	−4.458^d	−4.2475 (6)
C_I (Al) (kHz)	…	1.257 (31)
rms (kHz)	…	0.6
N	…	73

CCSD(T)/aug-cc-pVQZ level.

Composite method.

MP2/aug-cc-pVTZ.

CCSD/aug-cc-pVTZ.