WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H10O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-233.657912038 Hartree
ZPE	0.137593 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-233.513497 Hartree
Enthalpy	-233.512553 Hartree
Free Energy	-233.550420 Hartree
Cv	22.581 cal/mol-K
Entropy	79.698 cal/mol-K
Dipole Moment	1.0837 Debye
Server	batch (331915)
CPU time	131.2 sec

Geometry Sequence Energies

Step	Energy
0	-233.648590181
1	-233.656580400
2	-233.657875633
3	-233.657911289
4	-233.657912038
5	-233.657912038
6	-233.657912038
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.189905
2	O	-0.461778
3	C	0.001198
4	C	-0.263978
5	C	-0.451916
6	H	0.149485
7	H	0.143888
8	H	0.143888
9	H	0.146757
10	H	0.146757
11	H	0.112558
12	H	0.112558
13	H	0.156302
14	H	0.127094
15	H	0.127094

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	104.6519	0.8904
2	A"	115.5232	2.3831
3	A'	193.9818	1.3916
4	A"	239.3486	2.7493
5	A"	244.6880	0.8896
6	A'	408.6215	2.8668
7	A'	438.7516	0.5780
8	A"	773.8720	1.5057
9	A"	911.9332	1.9385
10	A'	915.8411	5.6340
11	A'	986.5581	23.9883
12	A'	1060.1944	2.6594
13	A'	1137.9995	15.7810
14	A'	1174.0218	142.6824
15	A"	1182.7131	0.1772
16	A"	1214.5346	5.2677
17	A'	1242.1674	38.6826
18	A"	1282.9789	1.7839
19	A"	1329.1053	0.1002
20	A'	1351.8742	6.4547
21	A'	1441.8081	2.3893
22	A'	1447.8430	25.7535
23	A'	1504.9310	1.5919
24	A"	1514.7316	4.6790
25	A'	1522.4008	1.9277
26	A"	1532.1109	6.2415
27	A'	1533.4137	5.9030
28	A'	1539.4713	7.0256
29	A'	1561.0373	0.9404
30	A'	2954.5064	41.1083
31	A"	2979.3907	68.5054
32	A'	2985.2939	79.2267
33	A"	3024.6138	73.2649
34	A'	3044.6611	23.1470
35	A'	3052.8599	32.6054
36	A"	3084.7507	4.2772
37	A"	3111.3596	69.4353
38	A'	3119.3447	36.3969
39	A'	3132.2704	36.5879
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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