WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C2H5NO
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-209.292734545 Hartree
ZPE	0.072845 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-209.214467 Hartree
Enthalpy	-209.213522 Hartree
Free Energy	-209.248969 Hartree
Cv	16.570 cal/mol-K
Entropy	74.604 cal/mol-K
Dipole Moment	3.9552 Debye
Server	class (200234)
CPU time	200.6 sec

Step	Energy (au)
0	-209.292705168
1	-209.292732874
2	-209.292734545
3	-209.292734545
4	-209.292734545
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	10.88943	0.36323228652
b	9.23884	0.30817453053
c	5.15741	0.17203268002

Atom	Symbol	Charge
1	C	-0.405733
2	C	0.458915
3	N	-0.398464
4	H	0.234661
5	H	0.217352
6	O	-0.504026
7	H	0.147570
8	H	0.147570
9	H	0.102154

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A"	20.1157	7.1328
2	A"	123.9154	192.1904
3	A'	430.9364	4.7044
4	A"	520.6347	5.9901
5	A'	545.0762	12.2726
6	A"	665.9784	8.3757
7	A'	838.9932	2.4047
8	A'	984.9587	12.8638
9	A"	1056.7203	3.5535
10	A'	1119.0619	0.2682
11	A'	1339.8072	145.1621
12	A'	1399.9816	49.6280
13	A"	1473.9687	7.3401
14	A'	1490.3259	8.4422
15	A'	1620.9999	96.0248
16	A'	1752.6426	396.3972
17	A'	3044.4187	8.7552
18	A'	3115.7918	18.0330
19	A"	3117.0608	3.8398
20	A'	3588.9384	34.3906
21	A'	3724.8903	39.9597
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT