WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C56H32N6
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-2481.77949152 Hartree
ZPE	0.723486 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2481.010351 Hartree
Enthalpy	-2481.009407 Hartree
Free Energy	-2481.136465 Hartree
Cv	187.260 cal/mol-K
Entropy	267.417 cal/mol-K
Dipole Moment	3.8551 Debye
Server	class (62995)
CPU time	60343.8 sec

Step	Energy (au)
0	-2481.77948663
1	-2481.77948844
2	-2481.77948100
3	-2481.77949128
4	-2481.77949142
5	-2481.77949150
6	-2481.77949152
7	-2481.77949152
8	-2481.77949152
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.05395	0.00179957829
b	0.04411	0.00147135122
c	0.03247	0.00108308262

Atom	Symbol	Charge
1	C	0.266661
2	C	0.224327
3	C	0.155604
4	C	0.215664
5	C	0.155604
6	C	0.224327
7	N	-0.778685
8	C	0.323170
9	C	0.071639
10	C	0.067029
11	C	0.321979
12	C	-0.156490
13	C	-0.143759
14	C	-0.140047
15	C	-0.194375
16	H	0.134684
17	H	0.129586
18	H	0.134116
19	H	0.132684
20	C	-0.193783
21	C	-0.140249
22	C	-0.141600
23	C	-0.171959
24	H	0.135200
25	H	0.132474
26	H	0.130563
27	H	0.136059
28	C	0.274926
29	N	-0.464300
30	N	-0.794271
31	C	0.320834
32	C	0.069074
33	C	0.069074
34	C	0.320834
35	C	-0.163474
36	C	-0.140081
37	C	-0.139502
38	C	-0.193753
39	H	0.135742
40	H	0.129993
41	H	0.130771
42	H	0.131979
43	C	-0.193753
44	C	-0.139502
45	C	-0.140081
46	C	-0.163474
47	H	0.131979
48	H	0.130771
49	H	0.129993
50	H	0.135742
51	C	0.274926
52	N	-0.464300
53	N	-0.778685
54	C	0.321979
55	C	0.067029
56	C	0.071639
57	C	0.323170
58	C	-0.171959
59	C	-0.141600
60	C	-0.140249
61	C	-0.193783
62	H	0.136059
63	H	0.130563
64	H	0.132474
65	H	0.135200
66	C	-0.194375
67	C	-0.140047
68	C	-0.143759
69	C	-0.156490
70	H	0.132684
71	H	0.134116
72	H	0.129586
73	H	0.134684
74	N	-0.763417
75	C	0.331369
76	C	0.068273
77	C	0.068273
78	C	0.331369
79	C	-0.168798
80	C	-0.145099
81	C	-0.141832
82	C	-0.194083
83	H	0.134227
84	H	0.128858
85	H	0.133479
86	H	0.130910
87	C	-0.194083
88	C	-0.141832
89	C	-0.145099
90	C	-0.168798
91	H	0.130910
92	H	0.133479
93	H	0.128858
94	H	0.134227

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	13.00 (13.5394)	0.3247
2	B	13.26 (13.8138)	0.0147
3	B	20.52 (21.3703)	0.0360
4	B	21.82 (22.7288)	0.2807
5	A	22.22 (23.1494)	0.4110
6	A	25.86 (26.9385)	0.0003
7	B	26.41 (27.5148)	0.0393
8	B	40.35 (42.0304)	0.8047
9	A	45.07 (46.9463)	0.0044
10	B	48.83 (50.8679)	0.1912
11	A	53.32 (55.5424)	0.0043
12	B	66.31 (69.0693)	0.9111
13	B	86.37 (89.9703)	2.2485
14	A	92.52 (96.3800)	0.1903
15	B	97.98 (102.0643)	0.9278
16	A	105.31 (109.7019)	0.2376
17	B	106.04 (110.4550)	0.1723
18	B	112.31 (116.9902)	0.4362
19	B	117.69 (122.5955)	0.4917
20	A	118.45 (123.3822)	3.8663
21	A	122.48 (127.5844)	2.8665
22	A	129.20 (134.5849)	0.1195
23	B	134.82 (140.4366)	3.0512
24	A	144.08 (150.0812)	0.3185
25	A	148.26 (154.4375)	0.1255
26	B	150.88 (157.1664)	0.3351
27	B	156.35 (162.8660)	0.1417
28	A	161.21 (167.9300)	0.0416
29	A	169.57 (176.6395)	0.0275
30	B	187.29 (195.0971)	0.1259
31	B	203.56 (212.0405)	0.2715
32	A	211.98 (220.8160)	0.0111
33	B	236.58 (246.4334)	0.2253
34	A	254.54 (265.1483)	0.2973
35	A	264.66 (275.6906)	0.0029
36	A	272.25 (283.5898)	0.0000
37	B	280.53 (292.2183)	1.7757
38	A	281.17 (292.8825)	2.4295
39	A	283.35 (295.1556)	1.7882
40	B	283.41 (295.2147)	4.8747
41	A	287.35 (299.3225)	0.4036
42	B	295.01 (307.2992)	0.0234
43	A	340.34 (354.5217)	1.5901
44	B	357.99 (372.9034)	0.9661
45	B	373.07 (388.6101)	1.8939
46	A	379.25 (395.0557)	4.1974
47	B	387.21 (403.3431)	16.6332
48	B	414.80 (432.0827)	2.0504
49	B	415.96 (433.2931)	1.2158
50	A	416.83 (434.1931)	6.3956
51	A	418.72 (436.1712)	0.3853
52	B	419.76 (437.2494)	8.8438
53	A	421.04 (438.5853)	0.1067
54	A	422.00 (439.5818)	8.2208
55	B	422.07 (439.6606)	1.0713
56	B	429.47 (447.3598)	0.2125
57	A	434.16 (452.2488)	9.7592
58	A	438.85 (457.1377)	0.0537
59	B	439.53 (457.8474)	17.2927
60	A	444.80 (463.3298)	7.1330
61	A	471.76 (491.4204)	6.9475
62	B	473.87 (493.6121)	2.4174
63	A	486.38 (506.6461)	5.0787
64	B	510.47 (531.7412)	0.0658
65	B	513.21 (534.5956)	9.6051
66	B	514.53 (535.9731)	0.4397
67	A	515.82 (537.3142)	1.6110
68	B	544.96 (567.6691)	2.8858
69	B	546.16 (568.9199)	3.0480
70	A	547.57 (570.3829)	2.3123
71	B	549.46 (572.3508)	0.1097
72	A	557.98 (581.2255)	0.6003
73	B	558.57 (581.8455)	0.1984
74	A	558.74 (582.0242)	0.1155
75	A	559.82 (583.1412)	0.0050
76	B	567.07 (590.6953)	1.5987
77	B	580.26 (604.4371)	15.2881
78	A	583.48 (607.7962)	19.1773
79	B	597.98 (622.8964)	11.6344
80	A	598.45 (623.3867)	13.8875
81	B	605.00 (630.2107)	3.2558
82	B	605.75 (630.9926)	2.8631
83	A	607.95 (633.2785)	0.0006
84	B	609.52 (634.9168)	6.8806
85	B	621.53 (647.4298)	1.9073
86	A	648.45 (675.4718)	1.4427
87	A	669.90 (697.8131)	0.6243
88	A	688.00 (716.6705)	6.1871
89	B	693.09 (721.9680)	3.9197
90	B	705.20 (734.5838)	0.6752
91	A	707.43 (736.9102)	6.8413
92	B	707.91 (737.4034)	14.4875
93	A	708.77 (738.3057)	10.4792
94	B	709.28 (738.8326)	17.5324
95	B	711.99 (741.6536)	9.1098
96	A	721.08 (751.1232)	0.1440
97	A	723.11 (753.2350)	0.0308
98	B	723.15 (753.2855)	0.9655
99	A	724.92 (755.1278)	0.0744
100	B	727.86 (758.1864)	4.3237
101	A	729.69 (760.0953)	0.2772
102	B	730.34 (760.7752)	200.5595
103	A	731.66 (762.1468)	105.3882
104	B	732.79 (763.3239)	19.2989
105	B	734.52 (765.1250)	5.2302
106	A	736.25 (766.9295)	0.2341
107	B	747.98 (779.1479)	8.8436
108	A	751.64 (782.9610)	2.4651
109	A	753.78 (785.1871)	1.8370
110	B	755.02 (786.4792)	1.1745
111	B	756.50 (788.0237)	3.9548
112	A	757.22 (788.7727)	0.0000
113	A	758.63 (790.2351)	1.4669
114	A	803.19 (836.6562)	0.5536
115	B	821.43 (855.6518)	0.9590
116	A	825.58 (859.9767)	0.2123
117	B	827.06 (861.5184)	2.3702
118	A	830.25 (864.8484)	1.4313
119	A	831.94 (866.6030)	0.2004
120	B	832.17 (866.8407)	0.7432
121	B	833.48 (868.2080)	0.8658
122	A	836.66 (871.5249)	0.0176
123	B	881.34 (918.0616)	8.8516
124	A	888.54 (925.5644)	0.4225
125	B	888.60 (925.6300)	0.2401
126	A	889.47 (926.5356)	0.4859
127	A	892.21 (929.3813)	0.0812
128	B	892.41 (929.5913)	4.8133
129	A	892.43 (929.6100)	0.0289
130	B	893.06 (930.2722)	1.9456
131	A	893.78 (931.0196)	4.0337
132	B	894.39 (931.6576)	0.4946
133	A	895.27 (932.5690)	0.5133
134	B	896.82 (934.1826)	2.0379
135	B	902.75 (940.3652)	0.2259
136	B	928.55 (967.2381)	5.3862
137	A	930.05 (968.8068)	0.2990
138	B	931.05 (969.8466)	0.0006
139	A	931.08 (969.8787)	0.0120
140	A	932.01 (970.8417)	0.0774
141	B	932.67 (971.5346)	0.1688
142	B	932.99 (971.8622)	1.2215
143	A	933.71 (972.6144)	0.3076
144	B	934.02 (972.9405)	0.0196
145	B	981.64 (1022.5403)	0.8222
146	A	982.30 (1023.2256)	0.0346
147	B	982.30 (1023.2311)	0.7363
148	B	983.08 (1024.0449)	3.0772
149	A	994.38 (1035.8176)	3.1258
150	A	1008.00 (1050.0027)	1.6198
151	A	1009.35 (1051.4057)	0.4046
152	B	1009.41 (1051.4682)	1.6266
153	A	1011.03 (1053.1599)	1.4871
154	B	1015.72 (1058.0392)	4.6344
155	B	1016.66 (1059.0198)	1.0087
156	A	1017.39 (1059.7820)	2.8331
157	B	1017.73 (1060.1387)	14.2503
158	B	1051.13 (1094.9290)	2.1435
159	A	1057.24 (1101.2932)	0.0056
160	A	1089.44 (1134.8282)	0.0352
161	A	1100.43 (1146.2778)	0.0267
162	B	1103.89 (1149.8839)	2.1420
163	B	1104.71 (1150.7362)	1.4961
164	A	1105.29 (1151.3436)	3.1153
165	B	1105.70 (1151.7688)	23.8221
166	B	1115.43 (1161.9053)	0.1278
167	A	1120.64 (1167.3320)	0.0864
168	A	1139.63 (1187.1170)	9.2424
169	A	1140.95 (1188.4860)	15.1776
170	A	1141.73 (1189.3070)	0.0339
171	B	1142.29 (1189.8892)	19.7648
172	B	1145.78 (1193.5241)	0.8176
173	B	1145.96 (1193.7037)	0.3365
174	A	1146.22 (1193.9810)	0.5733
175	B	1146.45 (1194.2190)	2.3537
176	A	1175.57 (1224.5549)	0.0419
177	A	1191.53 (1241.1796)	28.5428
178	B	1193.54 (1243.2728)	9.2423
179	A	1196.93 (1246.8019)	5.2189
180	B	1198.16 (1248.0786)	121.2760
181	B	1201.74 (1251.8125)	62.4004
182	B	1206.76 (1257.0398)	22.4773
183	A	1207.86 (1258.1907)	7.1305
184	B	1223.72 (1274.7072)	3.8559
185	A	1224.73 (1275.7565)	0.3080
186	A	1230.80 (1282.0862)	23.4513
187	B	1274.22 (1327.3099)	125.0486
188	A	1277.79 (1331.0335)	75.4044
189	B	1288.38 (1342.0627)	34.8844
190	B	1289.29 (1343.0105)	14.3574
191	A	1290.09 (1343.8465)	66.7158
192	B	1290.86 (1344.6417)	73.1634
193	A	1295.74 (1349.7292)	1.6986
194	A	1296.81 (1350.8465)	10.5067
195	A	1299.42 (1353.5675)	30.3912
196	B	1299.77 (1353.9318)	38.7954
197	A	1326.71 (1381.9855)	18.2880
198	B	1331.74 (1387.2326)	51.3578
199	A	1331.77 (1387.2577)	37.9725
200	A	1332.94 (1388.4777)	31.3416
201	B	1333.14 (1388.6827)	39.4818
202	B	1333.73 (1389.2989)	1.7778
203	A	1334.79 (1390.4093)	29.8371
204	B	1334.92 (1390.5385)	9.2365
205	A	1342.31 (1398.2379)	5.3785
206	A	1389.15 (1447.0276)	6.5694
207	B	1401.39 (1459.7799)	292.9963
208	A	1415.27 (1474.2428)	282.3352
209	A	1424.59 (1483.9485)	0.8035
210	B	1425.44 (1484.8357)	325.0012
211	A	1428.39 (1487.9114)	570.4307
212	A	1436.64 (1496.4958)	37.7252
213	B	1442.60 (1502.7121)	3.1186
214	B	1442.90 (1503.0172)	2.3093
215	A	1443.51 (1503.6542)	63.7084
216	B	1443.86 (1504.0200)	87.9001
217	B	1461.41 (1522.3041)	6.6538
218	A	1462.42 (1523.3540)	0.1816
219	B	1463.33 (1524.2980)	3.0083
220	B	1463.97 (1524.9701)	71.8861
221	A	1474.40 (1535.8314)	9.4603
222	B	1474.40 (1535.8349)	34.3194
223	A	1474.71 (1536.1594)	35.1541
224	A	1476.07 (1537.5722)	0.8968
225	A	1502.16 (1564.7549)	48.3160
226	B	1509.25 (1572.1316)	144.1232
227	A	1570.70 (1636.1439)	0.2636
228	B	1570.80 (1636.2539)	0.0556
229	A	1570.95 (1636.4037)	0.0193
230	B	1571.13 (1636.5889)	0.2320
231	A	1571.15 (1636.6145)	0.1516
232	B	1571.79 (1637.2858)	2.5509
233	B	1572.04 (1637.5433)	0.5034
234	A	1572.22 (1637.7337)	0.3472
235	B	1589.17 (1655.3850)	0.8911
236	B	1589.59 (1655.8268)	14.1498
237	A	1589.67 (1655.9048)	3.1079
238	B	1590.36 (1656.6220)	24.1888
239	A	1606.07 (1672.9887)	0.6272
240	B	1606.59 (1673.5292)	19.1130
241	A	1607.07 (1674.0269)	39.9772
242	A	1609.36 (1676.4117)	2.7424
243	B	2260.74 (2354.9331)	10.6132
244	A	2261.45 (2355.6765)	3.8911
245	B	3059.73 (3187.2194)	1.3275
246	B	3059.74 (3187.2341)	0.2498
247	B	3060.18 (3187.6835)	1.9276
248	A	3060.18 (3187.6847)	0.7782
249	A	3060.46 (3187.9769)	2.9404
250	A	3060.87 (3188.4059)	0.2097
251	B	3061.20 (3188.7508)	2.9352
252	A	3061.22 (3188.7702)	0.0025
253	B	3066.71 (3194.4872)	6.3118
254	A	3067.47 (3195.2841)	0.8351
255	B	3067.48 (3195.2875)	10.7376
256	A	3068.21 (3196.0506)	0.5516
257	B	3069.18 (3197.0614)	5.9820
258	A	3070.49 (3198.4302)	8.3581
259	A	3071.01 (3198.9731)	0.6887
260	B	3071.01 (3198.9731)	10.1698
261	B	3076.78 (3204.9764)	12.4128
262	A	3077.00 (3205.2108)	30.5915
263	B	3077.08 (3205.2968)	45.4026
264	A	3077.52 (3205.7505)	60.2829
265	B	3082.06 (3210.4831)	26.8563
266	A	3082.53 (3210.9665)	27.5222
267	B	3083.15 (3211.6094)	52.9326
268	A	3083.23 (3211.7031)	35.2848
269	B	3085.81 (3214.3830)	31.0857
270	A	3086.38 (3214.9822)	0.0352
271	B	3086.41 (3215.0124)	49.4663
272	A	3086.56 (3215.1674)	4.9609
273	B	3096.50 (3225.5230)	6.5522
274	A	3097.08 (3226.1281)	6.0024
275	B	3101.73 (3230.9648)	12.3119
276	A	3101.74 (3230.9745)	0.1604
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS