WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H10O
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-232.14794556 Hartree
MP2 Energy	-232.85563459367 Hartree
ZPE	0.140294 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-232.708765 Hartree
Enthalpy	-232.707821 Hartree
Free Energy	-232.744733 Hartree
Cv	23.202 cal/mol-K
Entropy	77.689 cal/mol-K
Dipole Moment	1.8227 Debye
Server	batch (369305)
CPU time	291.8 sec

Geometry Sequence Energies

Step	Energy
0	-232.143491149
1	-232.148170891
2	-232.148077827
3	-232.147954500
4	-232.147870995
5	-232.147902318
6	-232.147938294
7	-232.147945560
8	-232.147945560
9	-232.147945560
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.478408
2	C	-0.319931
3	C	0.165259
4	C	-0.492222
5	H	0.181192
6	H	0.160842
7	H	0.144571
8	O	-0.746274
9	H	0.424854
10	H	0.167326
11	H	0.156862
12	H	0.139787
13	H	0.181304
14	H	0.158230
15	H	0.156607

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	123.2040	0.1455
2	A	231.3829	0.0858
3	A	250.0540	2.0515
4	A	268.5109	0.4583
5	A	316.2187	119.0279
6	A	385.3608	13.7535
7	A	475.2297	8.0824
8	A	509.8909	11.9590
9	A	800.2407	0.5644
10	A	847.0087	7.0738
11	A	957.6103	11.5848
12	A	1008.7316	10.4208
13	A	1037.3614	18.9004
14	A	1089.4337	0.8167
15	A	1121.3822	72.1765
16	A	1178.9096	18.6320
17	A	1228.0146	12.6039
18	A	1303.6147	5.1047
19	A	1367.8850	3.5716
20	A	1382.7405	3.9549
21	A	1443.9765	4.5608
22	A	1449.8377	31.9500
23	A	1462.9788	21.4847
24	A	1471.1898	5.8567
25	A	1544.8863	0.3829
26	A	1556.8676	5.6912
27	A	1559.3930	0.9056
28	A	1561.6050	10.9990
29	A	1572.2546	6.7909
30	A	3075.8889	18.7310
31	A	3095.4736	14.2360
32	A	3110.1651	20.1717
33	A	3119.8664	18.6751
34	A	3136.7904	27.1243
35	A	3182.6552	30.0592
36	A	3191.9741	32.6274
37	A	3208.2385	16.4973
38	A	3217.4137	18.6049
39	A	3737.6495	14.4740
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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