WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C3H7(1+)
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-118.247239802 Hartree
ZPE	0.087468 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-118.155486 Hartree
Enthalpy	-118.154542 Hartree
Free Energy	-118.185447 Hartree
Cv	13.277 cal/mol-K
Entropy	65.044 cal/mol-K
Dipole Moment	0.9457 Debye
Server	class (262884)
CPU time	342 sec

Step	Energy (au)
0	-118.241848462
1	-118.243618707
2	-118.244204139
3	-118.245843520
4	-118.246670872
5	-118.247027758
6	-118.247103672
7	-118.247169042
8	-118.247207973
9	-118.247238412
10	-118.247239614
11	-118.247239772
12	-118.247239802
13	-118.247239802
14	-118.247239802
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	41.72060	1.39164941901
b	8.47393	0.28265987932
c	7.66776	0.25576894266

Atom	Symbol	Charge
1	C	-0.485189
2	C	0.441489
3	C	-0.485189
4	H	0.237171
5	H	0.237161
6	H	0.188076
7	H	0.204073
8	H	0.237171
9	H	0.188076
10	H	0.237161

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A"	-107.1827	0.0000
2	A'	94.9771	15.2175
3	A'	420.6168	0.0519
4	A"	651.8178	0.0000
5	A'	844.7365	3.4522
6	A'	879.1409	0.7594
7	A"	913.5328	75.3913
8	A'	1135.1293	12.5934
9	A'	1211.0990	6.5210
10	A"	1211.3770	261.5746
11	A"	1261.6275	129.4757
12	A'	1313.1686	1.3055
13	A"	1380.0823	0.0000
14	A"	1387.1173	0.8126
15	A'	1430.4889	36.1926
16	A'	1475.9394	27.6888
17	A"	1546.4612	40.4184
18	A"	2935.7479	236.4315
19	A"	2949.2713	0.0001
20	A'	2949.3169	64.4866
21	A'	2950.7306	0.8410
22	A'	3120.2071	0.9768
23	A"	3162.7122	9.4431
24	A'	3168.5659	4.8278
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington