Table 9: Energy splittings calculated for the two-dimensional model potentials for the à state of tropolone.

BandCIS/6-31++G** (cm−1) [59]CIS/6-311++G** (cm−1)Exp. [53, 54] (cm−1)

33022.920.320
33125.130.233
33227.441.2
33329.753.2

34020.720.020
34124.728.031
34228.836.729
34333.246.1

38024.524.420
38124.018.2
38223.59.45
38323.05.5

39024.722.920
39124.520.1
39224.316.88
39324.112.9
39423.910.56
39523.77.9
39623.55.35
39723.33.5
39823.11.62