Table 4.

The main absorptions of [pSer-H]⁻ and the experimentally obtained [118] values.

Band Number	PT2-VSCF (cm−1)	Intensity (km mol−1)	IRMPD (cm−1) [118]	Main Contributions
1	3430	225	n.o.	νOH
2	3346	11	n.o.	νNH2,as
3	3139	125	n.o.	νNH2,s
4	2945	21	n.o.	νCαH
5	2915	47	n.o.	νCβH2,s
6	2888	35	n.o.	νCβH2,as
7	1734	359	1728	νCcarb =O
8	1565	39	1610	δNH2
9	1512	244	1461	δCcarbOH,ip
	1449	1	1419	δCβH2
	1380	4	n.o.	τNH2 and δNCαH
	1371	9	n.o.	ωCβH2
	1337	68	n.o.	νCcarb−O and τCβH2
10	1315	484	1291	νP =O
	1292	21	n.o.	ωCβH2 and δCcarbCαH and νCcarb−O
11	1251	24	n.o.	νCα − Cβ and δCβCαH and νCα−N and τNH2
	1230	6	n.o.	νCcarbCα and δCcarbCαH and τNH2
12	1176	60	n.o.	δCcarbOH,oop
13	1157	51	n.o.	νCβO
14	1113	99	1108	δPOH
15	1084	74	n.o.	νNCαCcarb,as and νCβO
16	1060	141	1052	ωNH2
17	1017	121	1028	νP − OH −bonded
18	957	113	n.o.	νNCαCβ,as
19	915	17	n.o.	νNCαCβ,s and νNCαCcarb,as and νCcarbCαCβ,as
20	830	98	836	νP −OH
	823	24	812	δCcarbCαCβ and δCcarbO2,oop
	787	7	n.o.	δCcarbO2 and δCcarbCαCβ
21	736	120	738	νP −OCβ and δCcarbO2
22	692	39	n.o.	δCαNCβCcarb,umbrella and νP − OCbeta
	513	41	n.o.	δPOH,oop