WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C4H7ClO2
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-767.426874379 Hartree
ZPE	0.108929 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-767.309678 Hartree
Enthalpy	-767.308734 Hartree
Free Energy	-767.352609 Hartree
Cv	27.040 cal/mol-K
Entropy	92.342 cal/mol-K
Dipole Moment	3.7535 Debye
Server	class (262912)
CPU time	1701.9 sec

Geometry Sequence Energies

Step	Energy (au)
0	-767.391831644
1	-767.422209189
2	-767.426493034
3	-767.426859851
4	-767.426873047
5	-767.426874379
6	-767.426874379
7	-767.426874379
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.148783
2	C	0.306045
3	O	-0.391725
4	C	0.141036
5	C	-0.468835
6	H	0.131148
7	H	0.125900
8	H	0.125900
9	H	0.133172
10	H	0.133172
11	O	-0.378188
12	Cl	-0.034711
13	H	0.162935
14	H	0.162935

Vibrational Modes

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A"	29.2334	2.0899
2	A"	65.9149	0.0678
3	A"	132.3400	6.4156
4	A'	132.7411	1.1853
5	A'	244.7563	1.8371
6	A"	257.8006	0.7115
7	A'	337.8734	12.0969
8	A'	413.2463	1.0362
9	A"	576.7512	4.2381
10	A'	686.6831	6.8471
11	A'	778.1217	32.3231
12	A"	813.6842	0.8915
13	A'	881.1800	16.5083
14	A"	940.4142	6.2613
15	A'	947.7057	13.6629
16	A'	1037.9424	67.6485
17	A'	1134.8849	8.1754
18	A"	1177.4519	3.5558
19	A'	1186.2636	513.5636
20	A"	1196.9036	0.0166
21	A"	1297.6489	1.0646
22	A'	1323.7314	55.1598
23	A'	1400.5417	0.8175
24	A'	1426.6639	8.0139
25	A'	1452.7805	22.8138
26	A"	1487.5072	7.6266
27	A'	1498.8476	3.2156
28	A'	1517.7425	7.5475
29	A'	1811.2612	224.1791
30	A'	3037.2860	15.2328
31	A'	3056.0739	12.2375
32	A'	3087.3977	11.8284
33	A"	3089.2857	0.2725
34	A'	3102.1667	21.3801
35	A"	3115.1267	33.7062
36	A"	3138.2006	0.0057
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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