WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity freq
Method	B3LYP
Stoichiometry	C3H8
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-119.139298856 Hartree
ZPE	0.103855 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-119.031479 Hartree
Enthalpy	-119.030535 Hartree
Free Energy	-119.060709 Hartree
Cv	12.761 cal/mol-K
Entropy	63.507 cal/mol-K
Dipole Moment	0.0628 Debye
Server	class (63008)
CPU time	109.6 sec

Geometry Sequence Energies

Step	Energy (au)
0	-119.138684431
1	-119.139245517
2	-119.139275919
3	-119.139293166
4	-119.139297132
5	-119.139298874
6	-119.139298856
7	-119.139298856
8	-119.139298856
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.442807
2	C	-0.239247
3	C	-0.452058
4	H	0.145477
5	H	0.145478
6	H	0.146174
7	H	0.136092
8	H	0.136089
9	H	0.139796
10	H	0.142501
11	H	0.142504

Vibrational Modes

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	-237.48 (-247.3768)	0.0032
2	A	257.79 (268.5277)	0.0002
3	A	369.33 (384.7157)	0.1389
4	A	733.90 (764.4768)	3.5939
5	A	841.50 (876.5664)	0.7283
6	A	924.46 (962.9806)	0.1249
7	A	936.53 (975.5505)	1.3606
8	A	1030.41 (1073.3457)	0.9041
9	A	1126.34 (1173.2658)	1.6104
10	A	1151.11 (1199.0748)	0.5894
11	A	1270.88 (1323.8356)	0.0024
12	A	1323.74 (1378.8916)	4.5994
13	A	1379.96 (1437.4532)	1.4746
14	A	1396.81 (1455.0113)	1.9136
15	A	1460.95 (1521.8232)	1.4023
16	A	1468.68 (1529.8774)	7.6274
17	A	1472.94 (1534.3103)	0.9548
18	A	1473.79 (1535.2005)	1.0640
19	A	1484.52 (1546.3707)	3.8102
20	A	2917.24 (3038.7940)	28.0457
21	A	2921.73 (3043.4638)	44.4923
22	A	2929.61 (3051.6772)	11.5349
23	A	2944.71 (3067.4023)	5.1678
24	A	2981.19 (3105.4060)	29.2666
25	A	2981.58 (3105.8121)	33.3181
26	A	2988.23 (3112.7367)	52.1854
27	A	2995.76 (3120.5855)	66.3368
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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