Gas phase
Cl
	Energy = −967.82 a.u.	Energy = −1044.31 a.u.	Energy = −1120.76 a.u.	Energy = −1197.21 a.u.
	NIMAG = −1878.14 cm−1	NIMAG = −1453.72 cm−1	NIMAG = −1216.46 cm−1	NIMAG = −357.30 cm−1
Br
	Energy = −3079.35 a.u.	Energy = −3155.84 a.u.	Energy = −3232.29 a.u.	Energy = −3308.74 a.u.
	NIMAG = −1877.99 cm−1	NIMAG = −1450.93 cm−1	NIMAG = −1214.20 cm−1	NIMAG = −355.42 cm−1
F
	Energy = −607.47 a.u.	Energy = −683.96 a.u.	Energy = −760.41 a.u.	Energy = −836.86 a.u.
	NIMAG = −1915.94 cm−1	NIMAG = −1003.52 cm−1	NIMAG = −1249.76 cm−1	NIMAG = −417.01 cm−1