Table 5:

Canonical ZPVEs and their deviations from scaled harmonic approximation^a,b,c

compound	ZPVE(can)/ kJ·mol−1	Ref.	ΔEZPVE = (ZPVE(can) - ZPVE(calc))/kJ·mol−1
			I	II	III	IV	V	VI	VII
methane	116.1	32	−0.2	−0.3	−0.3	0.3	0.0	−0.2	−0.8
ethane	193.7	32	−0.3	−0.6	−0.6	0.4	0.4	0.1	−0.6
propane	267.9d	32	0.0	−0.5	−0.5	0.8	1.0	0.5	−0.7
ethylene	132.2	32	0.1	0.0	0.1	0.3	0.0	−0.2	0.3
ethyne	68.9	32	0.8	1.3	1.3	0.1	0.1	0.4	1.4
benzene	260.0d	25	0.2	0.7	0.8	−0.7	−0.7	0.0	0.6
H2	26.0	31	0.2	0.1	0.1	0.4	0.2	0.1	−0.2
water	55.5	32	−0.5	−0.2	−0.2	−0.4	−0.4	0.0	−0.1
carbon dioxide	30.3	32	0.1	0.0	0.0	−0.4	−0.4	−0.4	0.5
methanal	69.2	32	−0.2	−0.3	−0.3	−0.1	−0.2	−0.3	0.3
furan	181.6d	32	−0.2	0.0	−0.2	−0.6	−0.5	−0.5	1.0
N2	14.1	31	0.5	0.4	0.4	−0.2	−0.3	−0.4	−0.1
ammonia	89.2	32	−0.4	−0.3	−0.5	−0.2	−0.3	−0.1	−0.9
HCN	41.6	31	0.3	0.9	0.8	0.2	0.1	0.0	−0.3
N2O	28.5	32	0.6	0.5	0.5	−0.4	−0.3	−0.3	−0.1
standard deviation			0.4	0.6	0.6	0.4	0.4	0.3	0.7

^aunless specified, canonical ZPVEs are derived from experimental data

^btheory level labels (Roman numerals) are defined in Table 4

^cZPVE(calc) was scaled using values from Table 4

^dhigh-level ab initio result