WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C4H9Cl
Symmetry	C3V
Basis	6-31G(d)
RB3LYP Energy	-618.063260878 Hartree
ZPE	0.122933 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-617.933741 Hartree
Enthalpy	-617.932797 Hartree
Free Energy	-617.968920 Hartree
Cv	23.990 cal/mol-K
Entropy	76.028 cal/mol-K
Dipole Moment	3.3377 Debye
Server	batch (525818)
CPU time	705.6 sec

Step	Energy
0	-618.059280855
1	-618.062188107
2	-618.063214065
3	-618.063260021
4	-618.063260878
5	-618.063260878
6	-618.063260878
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.49319	0.14987668569
b	2.92624	0.09760885979
c	2.92624	0.09760885979

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	?A	237.0196	0.0016
2	?A	286.3129	0.1324
3	?A	287.2446	0.3278
4	?A	295.0590	1.8682
5	?A	295.1346	1.6747
6	?A	361.4875	21.2896
7	?A	403.4111	0.9188
8	?A	404.2220	0.9295
9	?A	526.9876	79.8530
10	A1	804.3887	25.4988
11	E	940.5263	0.1329
12	E	940.6225	0.1270
13	A2	988.3350	0.0000
14	E	1060.9218	0.0524
15	E	1061.0587	0.0548
16	A1	1174.8872	138.4440
17	E	1273.8664	15.8208
18	E	1274.2647	15.9406
19	?B	1427.8737	12.4418
20	?B	1427.9672	12.4387
21	?B	1451.5977	1.5838
22	?C	1493.8965	0.0132
23	?C	1505.2162	0.0361
24	?C	1505.3100	0.0381
25	?C	1515.4480	8.3573
26	?C	1515.8564	8.2825
27	?C	1533.2635	7.3247
28	E	3051.5713	18.4772
29	E	3052.9503	18.7912
30	A1	3060.6784	28.4549
31	E	3121.0627	10.0491
32	E	3122.1610	9.5218
33	?D	3127.5132	60.2417
34	?D	3142.6567	0.5522
35	?D	3145.3148	47.1179
36	?D	3145.3305	47.9676
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