WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C4H8
Symmetry	C2H
Basis	6-311+G(2d,p)
RB3LYP Energy	-157.27220054 Hartree
ZPE	0.106528 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-157.161285 Hartree
Enthalpy	-157.160341 Hartree
Free Energy	-157.191542 Hartree
Cv	14.700 cal/mol-K
Entropy	65.670 cal/mol-K
Dipole Moment	0.0000 Debye
Server	class (270023)
CPU time	173 sec

Step	Energy (au)
0	-157.268167001
1	-157.271798241
2	-157.272190241
3	-157.272200540
4	-157.272200540
5	-157.272200540
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	34.85952	1.16278842478
b	3.69717	0.12332431658
c	3.48695	0.11631213218

Atom	Symbol	Charge
1	C	-0.535839
2	C	0.093235
3	C	0.093235
4	C	-0.535839
5	H	0.113966
6	H	0.129035
7	H	0.129035
8	H	0.070568
9	H	0.070568
10	H	0.113966
11	H	0.129035
12	H	0.129035

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	BG	-242.4250	0.0000
2	AU	-187.1904	0.3344
3	AU	248.1892	4.6768
4	BU	273.0345	0.5896
5	AG	496.3261	0.0000
6	BG	759.8249	0.0000
7	AG	898.7648	0.0000
8	AU	985.8539	45.2553
9	BU	1016.1737	6.6691
10	AU	1040.1948	1.1442
11	BU	1055.4517	8.9296
12	BG	1065.7906	0.0000
13	AG	1144.6645	0.0000
14	BU	1324.4909	0.3610
15	AG	1349.0168	0.0000
16	BU	1410.9924	4.3623
17	AG	1412.4347	0.0000
18	BU	1492.0283	12.5966
19	AG	1492.7945	0.0000
20	BG	1493.8471	0.0000
21	AU	1494.0407	15.2045
22	AG	1718.2670	0.0000
23	AG	3022.2446	0.0000
24	BU	3022.6084	59.5034
25	AU	3066.7809	34.5745
26	BG	3067.0811	0.0000
27	AG	3090.2478	0.0000
28	BU	3090.2528	28.5998
29	AG	3109.3268	0.0000
30	BU	3119.4516	61.1123
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903)