WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C3H8
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-119.144242936 Hartree
ZPE	0.104125 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-119.035611 Hartree
Enthalpy	-119.034667 Hartree
Free Energy	-119.065112 Hartree
Cv	14.664 cal/mol-K
Entropy	64.078 cal/mol-K
Dipole Moment	0.0554 Debye
Server	class (62616)
CPU time	35.4 sec

Geometry Sequence Energies

Step	Energy (au)
0	-119.142527867
1	-119.144093042
2	-119.144240860
3	-119.144242936
4	-119.144242936
5	-119.144242936
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.434732
2	C	-0.241036
3	C	-0.434732
4	H	0.141050
5	H	0.140576
6	H	0.140576
7	H	0.133049
8	H	0.133049
9	H	0.141050
10	H	0.140576
11	H	0.140576

Vibrational Modes

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A2	216.46 (225.4766)	0.0000
2	B1	264.27 (275.2815)	0.0008
3	A1	352.63 (367.3223)	0.1329
4	B1	727.43 (757.7412)	3.5551
5	A1	845.29 (880.5073)	0.7588
6	A2	883.18 (919.9742)	0.0000
7	B2	903.45 (941.0891)	2.1421
8	B2	1024.89 (1067.5925)	0.4292
9	A1	1142.73 (1190.3409)	1.2486
10	B1	1180.01 (1229.1727)	0.2253
11	A2	1278.40 (1331.6668)	0.0000
12	B2	1331.19 (1386.6517)	5.2765
13	B2	1376.26 (1433.5990)	3.0476
14	A1	1391.85 (1449.8459)	1.5266
15	A1	1459.21 (1520.0068)	0.0238
16	A2	1459.91 (1520.7392)	0.0000
17	B2	1467.20 (1528.3336)	1.5866
18	B1	1476.48 (1537.9989)	10.5880
19	A1	1482.50 (1544.2718)	3.1754
20	A1	2912.10 (3033.4323)	26.7900
21	B2	2915.94 (3037.4351)	36.0342
22	A1	2919.90 (3041.5577)	23.2293
23	B1	2936.17 (3058.5108)	6.9963
24	A2	2974.76 (3098.7075)	0.0000
25	B2	2983.76 (3108.0864)	31.3521
26	B1	2985.17 (3109.5552)	106.6571
27	A1	2986.08 (3110.4975)	57.4631
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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