WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H8O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-232.449295396 Hartree
ZPE	0.117610 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-232.326753 Hartree
Enthalpy	-232.325808 Hartree
Free Energy	-232.360732 Hartree
Cv	16.694 cal/mol-K
Entropy	73.503 cal/mol-K
Dipole Moment	1.5865 Debye
Server	batch (126928)
CPU time	234.3 sec

Geometry Sequence Energies

Step	Energy
0	-232.433434760
1	-232.447852982
2	-232.449170991
3	-232.449288875
4	-232.449295396
5	-232.449295396
6	-232.449295396
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.296446
2	C	-0.025912
3	O	-0.469584
4	C	-0.025912
5	C	-0.296446
6	H	0.141164
7	H	0.149697
8	H	0.121377
9	H	0.144911
10	H	0.144911
11	H	0.121377
12	H	0.141164
13	H	0.149697

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	23.4549	0.0653
2	A'	280.8047	7.4905
3	A'	648.2159	5.0169
4	A"	653.9448	0.0003
5	A'	809.2946	5.1892
6	A"	877.6783	4.0992
7	A'	909.8173	4.7564
8	A"	941.0911	1.7053
9	A'	952.3788	19.5848
10	A'	971.9160	16.6272
11	A'	1056.8400	5.1341
12	A"	1117.6620	86.9061
13	A"	1162.4761	2.6162
14	A'	1231.2260	6.1776
15	A"	1238.9898	5.9461
16	A"	1275.5717	4.9620
17	A'	1281.6367	4.0492
18	A'	1326.7326	0.9557
19	A"	1331.5127	0.6294
20	A"	1376.9453	2.5374
21	A'	1419.8556	10.2389
22	A"	1516.6518	0.4135
23	A'	1535.4905	2.2330
24	A"	1538.8404	0.6707
25	A'	1557.7329	0.9602
26	A"	2976.7741	43.0921
27	A'	2984.5742	113.0825
28	A"	3072.7192	22.5045
29	A'	3082.7599	37.9970
30	A"	3105.0386	23.7522
31	A'	3115.7113	2.0863
32	A"	3118.7555	31.0513
33	A'	3131.8144	76.0634
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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