WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C14H11NO3
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-820.51276745 Hartree
ZPE	0.225470 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-820.274320 Hartree
Enthalpy	-820.273376 Hartree
Free Energy	-820.327865 Hartree
Cv	52.855 cal/mol-K
Entropy	114.681 cal/mol-K
Dipole Moment	2.7296 Debye
Server	class (129568)
CPU time	4375.8 sec

Step	Energy (au)
0	-820.512057929
1	-820.512646633
2	-820.512649866
3	-820.512742869
4	-820.512758349
5	-820.512766363
6	-820.512767300
7	-820.512767450
8	-820.512767450
9	-820.512767450
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.16345	0.03880851466
b	0.27895	0.00930477044
c	0.24924	0.00831375151

Atom	Symbol	Charge
1	C	-0.229945
2	C	0.617909
3	N	-0.584605
4	C	0.618098
5	O	-0.483520
6	C	-0.227729
7	H	0.177807
8	C	0.053275
9	H	0.170110
10	O	-0.465920
11	C	0.054594
12	H	0.171725
13	C	-0.102297
14	H	0.150430
15	C	-0.102190
16	H	0.150405
17	C	0.288087
18	C	-0.125970
19	C	-0.147101
20	C	-0.117799
21	C	-0.146537
22	C	-0.129242
23	H	0.152869
24	H	0.135722
25	H	0.132719
26	H	0.136466
27	H	0.158176
28	O	-0.482283
29	H	0.176748

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	40.91 (42.6183)	2.2783
2	A	45.62 (47.5190)	0.7978
3	A	81.11 (84.4853)	0.6758
4	A	88.97 (92.6770)	1.7077
5	A	141.02 (146.8977)	4.8607
6	A	168.01 (175.0100)	0.8881
7	A	208.15 (216.8253)	0.5824
8	A	258.31 (269.0727)	2.3179
9	A	270.75 (282.0364)	0.5624
10	A	317.22 (330.4385)	12.9206
11	A	381.74 (397.6410)	0.3778
12	A	400.43 (417.1176)	0.5726
13	A	416.03 (433.3635)	0.6993
14	A	473.78 (493.5212)	11.8347
15	A	499.26 (520.0625)	5.4887
16	A	518.40 (540.0017)	1.3698
17	A	581.08 (605.2959)	20.3189
18	A	593.51 (618.2444)	11.5978
19	A	606.90 (632.1873)	0.2461
20	A	626.21 (652.2975)	14.4814
21	A	643.59 (670.4075)	4.9010
22	A	672.13 (700.1349)	11.8838
23	A	694.17 (723.0951)	34.3254
24	A	700.67 (729.8645)	26.5450
25	A	739.50 (770.3091)	14.2395
26	A	746.99 (778.1133)	11.2844
27	A	788.40 (821.2498)	10.1930
28	A	801.24 (834.6223)	3.0368
29	A	809.44 (843.1665)	0.0212
30	A	838.86 (873.8088)	7.8593
31	A	851.17 (886.6354)	62.6182
32	A	880.97 (917.6763)	1.2731
33	A	885.08 (921.9584)	0.5845
34	A	894.15 (931.4112)	2.8059
35	A	894.89 (932.1766)	17.9339
36	A	910.70 (948.6503)	40.6592
37	A	914.79 (952.9076)	1.0259
38	A	924.48 (963.0024)	0.0872
39	A	943.04 (982.3303)	3.1590
40	A	952.54 (992.2304)	0.1515
41	A	978.42 (1019.1876)	3.8687
42	A	980.90 (1021.7682)	0.6614
43	A	1003.34 (1045.1501)	18.2586
44	A	1018.00 (1060.4186)	2.0233
45	A	1031.54 (1074.5181)	14.1576
46	A	1074.94 (1119.7252)	3.6132
47	A	1075.55 (1120.3667)	6.9099
48	A	1126.82 (1173.7668)	5.8521
49	A	1147.04 (1194.8302)	1.4821
50	A	1159.07 (1207.3659)	161.1556
51	A	1159.82 (1208.1450)	54.2202
52	A	1171.47 (1220.2826)	15.4941
53	A	1183.08 (1232.3799)	0.0236
54	A	1191.46 (1241.1049)	1.3156
55	A	1207.37 (1257.6817)	3.6288
56	A	1235.16 (1286.6230)	1.1251
57	A	1258.30 (1310.7292)	8.2895
58	A	1262.50 (1315.1058)	4.5767
59	A	1294.07 (1347.9883)	5.5718
60	A	1299.46 (1353.6039)	3.2137
61	A	1306.15 (1360.5692)	1.9434
62	A	1316.48 (1371.3355)	0.3873
63	A	1338.36 (1394.1268)	397.0516
64	A	1444.25 (1504.4268)	4.4946
65	A	1486.32 (1548.2513)	64.2203
66	A	1583.26 (1649.2300)	2.0430
67	A	1587.49 (1653.6404)	0.7024
68	A	1594.61 (1661.0548)	11.9675
69	A	1732.55 (1804.7376)	541.0716
70	A	1787.52 (1862.0026)	13.6638
71	A	2998.82 (3123.7678)	4.8133
72	A	3006.01 (3131.2631)	7.4425
73	A	3046.00 (3172.9161)	18.2181
74	A	3048.68 (3175.7038)	3.0828
75	A	3060.03 (3187.5326)	0.0302
76	A	3070.87 (3198.8206)	17.6177
77	A	3082.10 (3210.5254)	31.4078
78	A	3105.30 (3234.6832)	2.0601
79	A	3111.36 (3240.9992)	2.4596
80	A	3115.40 (3245.2099)	1.4689
81	A	3127.19 (3257.4856)	7.9449
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774