WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C10H12O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-463.490846161 Hartree
ZPE	0.194749 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-463.285205 Hartree
Enthalpy	-463.284261 Hartree
Free Energy	-463.333180 Hartree
Cv	40.498 cal/mol-K
Entropy	102.959 cal/mol-K
Dipole Moment	1.1836 Debye
Server	batch (235927)
CPU time	949 sec

Step	Energy
0	-463.490828731
1	-463.490846161
2	-463.490846161
3	-463.490846161
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.49903	0.15007148712
b	0.45407	0.01514614487
c	0.41459	0.01382923382

Atom	Symbol	Charge
1	C	-0.214244
2	O	-0.506545
3	C	0.373987
4	C	-0.194505
5	C	-0.212215
6	C	0.180144
7	C	-0.189451
8	C	-0.172397
9	H	0.136979
10	H	0.128088
11	C	-0.168227
12	C	-0.099620
13	C	-0.488819
14	H	0.154737
15	H	0.152793
16	H	0.154737
17	H	0.121961
18	H	0.113800
19	H	0.126454
20	H	0.129684
21	H	0.169202
22	H	0.151728
23	H	0.151728

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	34.5105	0.3386
2	A"	82.1788	2.1541
3	A"	119.1836	1.0969
4	A'	125.8047	0.2794
5	A"	190.9405	2.7157
6	A"	214.6825	0.1952
7	A'	245.9970	3.0042
8	A"	263.5722	0.9858
9	A'	319.6541	1.9468
10	A"	389.4450	0.0755
11	A'	410.7226	0.6415
12	A"	425.9712	0.0071
13	A'	475.8866	0.4836
14	A"	534.1508	4.2595
15	A'	587.0934	17.8879
16	A'	654.6084	1.9390
17	A"	718.8413	0.5260
18	A'	771.0758	6.7078
19	A"	804.5297	25.6591
20	A"	826.1355	2.2072
21	A"	856.0691	26.4743
22	A'	858.2725	2.6619
23	A"	939.3140	0.0157
24	A"	954.9011	1.0778
25	A'	967.6149	19.4005
26	A"	1010.1348	25.7156
27	A'	1029.2846	0.5072
28	A"	1073.9062	0.0001
29	A'	1080.3459	57.8597
30	A'	1124.2396	1.1629
31	A'	1149.9429	6.2614
32	A"	1186.2391	0.7512
33	A'	1211.7658	45.7909
34	A'	1218.9948	3.6291
35	A'	1247.5237	1.6336
36	A'	1296.8976	298.4927
37	A'	1327.9926	37.2870
38	A'	1342.2051	1.0892
39	A'	1358.0492	26.4351
40	A'	1383.8979	19.2805
41	A'	1442.8940	3.4151
42	A'	1470.6931	7.8256
43	A'	1501.0605	20.7229
44	A"	1508.1727	5.5583
45	A"	1521.1887	5.3384
46	A'	1523.4147	6.8207
47	A'	1535.0781	45.6083
48	A'	1566.3853	110.6965
49	A'	1625.0105	12.8907
50	A'	1672.3627	81.4049
51	A'	1733.7857	2.0868
52	A'	3024.4792	118.5115
53	A'	3025.0473	10.5279
54	A"	3066.8419	28.2971
55	A"	3082.8440	45.3687
56	A'	3115.7264	13.4862
57	A'	3134.6188	16.8475
58	A'	3153.9266	33.9468
59	A'	3156.4755	29.7159
60	A'	3179.3475	19.5174
61	A'	3194.8251	10.4069
62	A'	3214.2731	11.7049
63	A'	3224.1001	15.2595
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei