Table 1.

Calculated anharmonic frequencies in the gas phase (is in cm⁻¹).

State	Frequency	Reference calc.a	Description
1	0.0	0.0	Ground state
2	3688.2	3657.0	s-δ(O–H)
3	3803.2	3779.5	a-δ(O–H)
4	7273.9	7201.6	s-δ(O–H)v=2
5	7535.1	7445.1	a-δ(O–H)v=2
6	7339.0		s-δ(O–H)+a-δ(O–H)

^aReference ⁴⁷.