WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C6H6N2O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-416.900416635 Hartree
ZPE	0.114511 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-416.778482 Hartree
Enthalpy	-416.777537 Hartree
Free Energy	-416.818373 Hartree
Cv	27.730 cal/mol-K
Entropy	85.946 cal/mol-K
Dipole Moment	3.6026 Debye
Server	batch (599548)
CPU time	1201.9 sec

Step	Energy
0	-416.866110836
1	-416.894627915
2	-416.899397483
3	-416.900313550
4	-416.900410494
5	-416.900416635
6	-416.900416635
7	-416.900416635
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.19839	0.17339962568
b	0.94996	0.03168725479
c	0.80319	0.02679153456

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	69.7036	4.8053
2	A"	145.0252	6.7311
3	A'	170.0645	6.7570
4	A"	261.6243	0.0258
5	A'	396.9952	0.0028
6	A"	414.6620	0.0023
7	A'	488.5830	3.7940
8	A"	518.7005	2.9915
9	A'	631.4078	0.2612
10	A'	683.9814	11.1489
11	A"	692.0587	12.4491
12	A"	719.2482	104.0861
13	A"	771.0895	36.4567
14	A"	844.6541	0.3781
15	A'	912.0939	0.8944
16	A"	913.3371	5.7830
17	A"	965.7507	0.0619
18	A"	994.6821	0.6722
19	A'	1015.4954	0.0224
20	A'	1056.1431	0.3380
21	A'	1108.4270	52.4264
22	A'	1157.0656	378.0936
23	A'	1193.8356	1.6667
24	A'	1210.6343	2.9301
25	A'	1249.5271	60.5913
26	A'	1353.9519	3.0596
27	A'	1371.2289	2.6906
28	A'	1466.2645	1.5137
29	A'	1529.5820	2.8953
30	A'	1551.4264	55.8139
31	A'	1597.9769	324.5458
32	A'	1651.5087	4.3211
33	A'	1664.0099	26.1967
34	A'	3182.1432	8.1696
35	A'	3193.1356	0.4889
36	A'	3202.1729	22.5803
37	A'	3215.6436	18.8514
38	A'	3240.5052	0.6013
39	A'	3460.1182	4.7670
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937.