WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Connectivity int=ultrafine FREQ
Stoichiometry	CH₃NO₂
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-245.142470026 Hartree
ZPE	0.049810 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-245.088340 Hartree
Enthalpy	-245.087396 Hartree
Free Energy	-245.118965 Hartree
C_v	13.779 cal/mol-K
Entropy	66.444 cal/mol-K
Dipole Moment	2.9384 Debye
Server	default (4203574)
CPU time	1105.6 sec

Geometry Sequence Energies

Step	Energy
0	-245.124164149
1	-245.130595591
2	-245.134389913
3	-245.136119497
4	-245.138584083
5	-245.139070235
6	-245.139178574
7	-245.139255683
8	-245.139315408
9	-245.139445516
10	-245.141296391
11	-245.136191963
12	-245.142216483
13	-245.142293518
14	-245.142386081
15	-245.142428018
16	-245.142455536
17	-245.142469147
18	-245.142469849
19	-245.142469996
20	-245.142470022
21	-245.142470026
22	-245.142470026
23	-245.142470026
24	-245.142470026
25	-245.142470026
26	-245.142470026
Animation speed
Loop

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	20.48108	0.68317529189
b	7.08845	0.23644524106
c	5.28913	0.17642638628

Vibrational Modes

Mode	Symmetry	Frequency (cm^-1)	IR (Raman) Intensity
1	A	282.5630	40.6018
2	A	386.8399	230.4736
3	A	389.0489	45.6915
4	A	502.6414	34.1356
5	A	855.0249	35.2793
6	A	964.6193	37.3805
7	A	1000.6723	27.8533
8	A	1205.8579	9.1922
9	A	1378.5530	28.6890
10	A	1398.3626	92.8834
11	A	1550.5751	34.8960
12	A	1733.0347	297.1862
13	A	3008.8549	47.4377
14	A	3593.2702	29.3229
15	A	3614.1149	96.4874
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm^-1)

Quote

O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE')