WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C7H6O
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-345.678067073 Hartree
ZPE	0.109342 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-345.562392 Hartree
Enthalpy	-345.561447 Hartree
Free Energy	-345.599312 Hartree
Cv	23.953 cal/mol-K
Entropy	79.692 cal/mol-K
Dipole Moment	3.5418 Debye
Server	batch (127007)
CPU time	3376.9 sec

Geometry Sequence Energies

Step	Energy
0	-345.650889913
1	-345.677219356
2	-345.677973088
3	-345.678056070
4	-345.678067073
5	-345.678067073
6	-345.678067073
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.113742
2	C	-0.030710
3	C	-0.149522
4	C	-0.484735
5	C	0.724793
6	C	-0.155908
7	H	0.122953
8	C	0.038635
9	O	-0.402922
10	H	0.080466
11	H	0.093626
12	H	0.091228
13	H	0.092856
14	H	0.092982

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	116.0023	4.9830
2	A'	220.7964	7.8869
3	A"	233.6570	7.7749
4	A"	417.4921	0.1039
5	A'	442.4367	0.3404
6	A"	462.3045	6.9505
7	A'	632.6948	0.2963
8	A'	663.0726	24.5434
9	A"	700.6064	29.6183
10	A"	759.6517	49.4607
11	A'	838.5437	32.6611
12	A"	862.6237	0.0164
13	A"	940.2187	1.3302
14	A"	991.2307	0.0211
15	A"	1007.7248	0.0162
16	A'	1019.4798	0.8635
17	A"	1030.7828	1.2832
18	A'	1043.5330	3.3644
19	A'	1100.8682	4.4548
20	A'	1185.3272	4.0260
21	A'	1189.3379	29.3197
22	A'	1222.3485	53.5564
23	A'	1333.7533	17.0281
24	A'	1353.6255	6.6476
25	A'	1420.9863	4.6871
26	A'	1489.5553	12.8997
27	A'	1525.4529	0.7349
28	A'	1620.2533	13.2108
29	A'	1637.3910	33.2604
30	A'	1762.7316	289.5629
31	A'	2885.5402	111.0112
32	A'	3157.9237	3.6004
33	A'	3167.2819	1.1832
34	A'	3178.3272	11.7843
35	A'	3187.8143	11.0159
36	A'	3194.3869	7.4484
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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