Table 4: Optimized parameters (the frequencies of the O−H stretching vibrations for S1 state were taken at 3367 and 3473 cm−1).

S1-state

Ω (exp.)118  c m 1
𝑏 1 0.89
𝑏 2 0.82
𝑉 r e s −0.09
𝑉 a h 1 0.66
𝑉 a h 2 0.72
𝛿 2 (fixed) 0.01
Half-width 60  c m 1