WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C5H10
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-196.534980195 Hartree
ZPE	0.137692 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-196.390748 Hartree
Enthalpy	-196.389804 Hartree
Free Energy	-196.427081 Hartree
Cv	22.471 cal/mol-K
Entropy	78.457 cal/mol-K
Dipole Moment	0.3577 Debye
Server	batch (331917)
CPU time	217.7 sec

Geometry Sequence Energies

Step	Energy
0	-196.529821820
1	-196.534554844
2	-196.534965464
3	-196.534979406
4	-196.534980195
5	-196.534980195
6	-196.534980195
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.293684
2	C	-0.248266
3	C	-0.441953
4	H	0.144016
5	H	0.141879
6	H	0.142935
7	H	0.140611
8	H	0.132126
9	C	-0.041329
10	C	-0.341795
11	H	0.133006
12	H	0.136467
13	H	0.121791
14	H	0.138907
15	H	0.135290

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	97.3467	0.0557
2	A	105.2165	0.0243
3	A	231.0142	0.0770
4	A	251.2004	0.0201
5	A	383.2781	0.0995
6	A	436.4923	1.3445
7	A	644.2128	7.3171
8	A	756.1422	2.4594
9	A	883.6013	0.3229
10	A	895.7925	6.0583
11	A	937.4273	35.4154
12	A	959.3872	0.4661
13	A	1032.7553	5.9090
14	A	1042.6315	5.6356
15	A	1060.7505	4.1820
16	A	1124.1105	0.7380
17	A	1209.4135	0.4048
18	A	1282.3146	0.1364
19	A	1313.1925	6.0263
20	A	1336.4255	0.3560
21	A	1345.9250	0.5665
22	A	1402.7555	1.0731
23	A	1439.5271	1.0360
24	A	1475.7619	0.8194
25	A	1510.4725	2.1433
26	A	1523.0808	0.4367
27	A	1529.0774	5.8110
28	A	1539.2943	3.7420
29	A	1733.2454	9.1240
30	A	3008.4497	23.8296
31	A	3033.8190	27.3370
32	A	3042.0066	34.1732
33	A	3055.8566	11.7359
34	A	3074.5347	22.1678
35	A	3108.0785	60.7675
36	A	3112.9746	40.8754
37	A	3133.9451	33.2962
38	A	3155.1497	6.8376
39	A	3233.0695	23.4315
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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