WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H9O(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-232.754331329 Hartree
ZPE	0.125616 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-232.622388 Hartree
Enthalpy	-232.621443 Hartree
Free Energy	-232.657574 Hartree
Cv	22.681 cal/mol-K
Entropy	76.043 cal/mol-K
Dipole Moment	1.8382 Debye
Server	batch (526725)
CPU time	1376.6 sec

Step	Energy
0	-232.720469999
1	-232.742776521
2	-232.749624617
3	-232.751950109
4	-232.753520058
5	-232.754110821
6	-232.754246383
7	-232.754298693
8	-232.754317325
9	-232.754327436
10	-232.754330819
11	-232.754331329
12	-232.754331329
13	-232.754331329
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	6.16534	0.20565360587
b	5.01579	0.16730874531
c	3.69439	0.12323158577

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	162.7466	1.0305
2	A	212.0602	6.0560
3	A	257.7464	55.0947
4	A	297.7838	12.9906
5	A	388.4780	9.0919
6	A	394.0426	15.4725
7	A	439.2299	13.6198
8	A	751.0623	40.5879
9	A	794.5833	79.2461
10	A	872.1436	34.7453
11	A	910.9251	7.1676
12	A	984.5316	0.4932
13	A	1021.2658	43.1445
14	A	1037.0617	10.4336
15	A	1065.0596	9.9790
16	A	1102.1480	27.4635
17	A	1252.1365	7.4812
18	A	1268.1128	24.4715
19	A	1348.6853	15.2128
20	A	1388.5939	31.3592
21	A	1431.8880	43.5624
22	A	1440.4094	16.9348
23	A	1479.8176	1.8575
24	A	1496.6676	7.7012
25	A	1504.7544	26.7849
26	A	1527.7962	6.2153
27	A	1543.5405	10.5028
28	A	3052.1247	4.7518
29	A	3059.3713	6.9520
30	A	3121.6473	3.7051
31	A	3134.1497	1.4257
32	A	3158.4561	1.4532
33	A	3166.6818	0.5561
34	A	3175.2836	0.0251
35	A	3263.4935	1.5458
36	A	3634.7812	175.9443
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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