WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C4H8O
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-232.524650863 Hartree
ZPE	0.116499 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-232.403217 Hartree
Enthalpy	-232.402272 Hartree
Free Energy	-232.436751 Hartree
Cv	16.917 cal/mol-K
Entropy	72.566 cal/mol-K
Dipole Moment	1.7024 Debye
Server	class (263161)
CPU time	849.6 sec

Step	Energy (au)
0	-232.521312964
1	-232.524598851
2	-232.524643707
3	-232.524650382
4	-232.524650863
5	-232.524650863
6	-232.524650863
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	7.11511	0.23733452294
b	6.92552	0.23101048126
c	3.97201	0.13249199218

Atom	Symbol	Charge
1	C	-0.165245
2	C	-0.165245
3	C	-0.047050
4	O	-0.349864
5	C	-0.047050
6	H	0.103894
7	H	0.088878
8	H	0.103894
9	H	0.088878
10	H	0.094480
11	H	0.099975
12	H	0.099975
13	H	0.094480

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A"	40.1789	0.0161
2	A'	269.0517	7.7898
3	A'	648.3002	5.4129
4	A"	656.4328	0.0513
5	A'	802.1344	5.9777
6	A"	866.4625	5.3494
7	A'	900.7426	5.1854
8	A'	934.1750	33.3245
9	A"	934.4513	1.6483
10	A'	956.8403	9.5104
11	A'	1047.4009	5.1179
12	A"	1090.5406	81.5954
13	A"	1149.8023	1.8562
14	A'	1217.3593	4.8783
15	A"	1230.6116	4.7190
16	A'	1265.2548	5.3412
17	A"	1265.6068	5.5685
18	A'	1309.9325	1.5572
19	A"	1325.9453	0.1759
20	A"	1359.1058	0.1173
21	A'	1394.2631	4.8999
22	A"	1492.5419	0.9224
23	A'	1507.8353	5.4498
24	A"	1510.3632	0.2029
25	A'	1527.5392	0.8049
26	A"	2967.6892	44.3065
27	A'	2972.4421	100.3676
28	A"	3051.5976	23.9996
29	A'	3061.7750	38.4992
30	A"	3080.1202	16.6750
31	A'	3093.7543	0.5512
32	A"	3097.7286	31.7963
33	A'	3108.9533	65.6141
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill