WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C7H6F(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-369.899471588 Hartree
ZPE	0.110643 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-369.782486 Hartree
Enthalpy	-369.781541 Hartree
Free Energy	-369.819450 Hartree
Cv	24.022 cal/mol-K
Entropy	79.785 cal/mol-K
Dipole Moment	1.4009 Debye
Server	batch (331977)
CPU time	648.4 sec

Geometry Sequence Energies

Step	Energy
0	-369.790362142
1	-369.838181121
2	-369.884451367
3	-369.893515480
4	-369.898880692
5	-369.899434930
6	-369.899465029
7	-369.899471134
8	-369.899471588
9	-369.899471588
10	-369.899471588
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.233393
2	C	0.070533
3	C	-0.114231
4	C	-0.120747
5	C	-0.073034
6	C	-0.116818
7	C	-0.108954
8	H	0.225979
9	H	0.221893
10	H	0.228976
11	H	0.221330
12	H	0.218310
13	F	-0.135032
14	H	0.248403

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	127.6769	0.0057
2	A	210.2102	2.3068
3	A	268.4152	13.0939
4	A	397.3741	0.1792
5	A	437.6996	7.1731
6	A	439.7748	0.0945
7	A	611.2259	2.6953
8	A	635.9449	24.6945
9	A	647.4525	36.8441
10	A	789.5993	34.6002
11	A	844.2555	3.1511
12	A	846.8686	0.0868
13	A	985.3852	0.4515
14	A	1004.0385	8.8815
15	A	1010.2544	2.5325
16	A	1014.6606	1.1221
17	A	1031.8312	1.2367
18	A	1051.1535	1.1281
19	A	1129.8220	7.7345
20	A	1212.2308	5.1582
21	A	1219.9189	25.7808
22	A	1284.8182	26.9170
23	A	1317.2482	140.6730
24	A	1376.6964	46.9773
25	A	1429.1495	40.3229
26	A	1487.9252	84.7176
27	A	1512.5131	60.6464
28	A	1593.3877	16.2163
29	A	1612.1950	179.6916
30	A	1664.6993	386.4833
31	A	3214.6539	0.6310
32	A	3218.1476	2.6050
33	A	3220.7177	1.1606
34	A	3233.0989	1.8085
35	A	3241.1805	3.3307
36	A	3244.4336	1.3201
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Quote