WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity freq
Method	B3LYP
Stoichiometry	C25H22ClP
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1767.41464081 Hartree
ZPE	0.394234 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1766.995934 Hartree
Enthalpy	-1766.994990 Hartree
Free Energy	-1767.079748 Hartree
Cv	93.274 cal/mol-K
Entropy	178.387 cal/mol-K
Dipole Moment	12.7762 Debye
Server	class (135210)
CPU time	9171.6 sec

Step	Energy (au)
0	-1767.41464081
1	-1767.41464081
2	-1767.41464081
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.17530	0.00584737859
b	0.13801	0.00460351808
c	0.13115	0.00437469311

Atom	Symbol	Charge
1	P	0.479221
2	C	-0.445847
3	Cl	-0.629179
4	H	0.239696
5	H	0.235885
6	C	0.248043
7	C	-0.171511
8	C	-0.131014
9	C	-0.133313
10	C	-0.129157
11	C	-0.155895
12	H	0.139618
13	H	0.132480
14	H	0.130260
15	H	0.132124
16	H	0.139423
17	C	-0.085947
18	C	-0.172676
19	C	-0.121963
20	C	-0.127125
21	C	-0.120446
22	C	-0.164897
23	H	0.156566
24	H	0.143920
25	H	0.145556
26	H	0.150754
27	H	0.165653
28	C	-0.105008
29	C	-0.156243
30	C	-0.121546
31	C	-0.125400
32	C	-0.119607
33	C	-0.159610
34	H	0.161792
35	H	0.152740
36	H	0.147074
37	H	0.144771
38	H	0.157172
39	C	-0.087789
40	C	-0.163681
41	C	-0.121137
42	C	-0.126087
43	C	-0.126790
44	C	-0.167079
45	H	0.176151
46	H	0.146440
47	H	0.143700
48	H	0.142996
49	H	0.156915

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	-325.22 (-338.7666)	851.2804
2	A	10.31 (10.7348)	2.2518
3	A	21.19 (22.0684)	1.6217
4	A	22.40 (23.3373)	0.7226
5	A	32.90 (34.2750)	0.3500
6	A	39.22 (40.8507)	0.9855
7	A	47.30 (49.2679)	2.5282
8	A	53.68 (55.9201)	0.0810
9	A	55.61 (57.9288)	0.8281
10	A	61.45 (64.0146)	3.1171
11	A	69.96 (72.8742)	0.9348
12	A	72.95 (75.9940)	3.7551
13	A	102.42 (106.6910)	5.2579
14	A	140.09 (145.9313)	4.5651
15	A	147.29 (153.4231)	41.6979
16	A	185.45 (193.1814)	1.3979
17	A	194.16 (202.2539)	1.1933
18	A	198.10 (206.3518)	2.4913
19	A	232.80 (242.4965)	7.3128
20	A	240.26 (250.2734)	28.5724
21	A	251.48 (261.9597)	3.3206
22	A	260.63 (271.4897)	1.0279
23	A	358.17 (373.0965)	2.6769
24	A	383.54 (399.5172)	0.1011
25	A	391.18 (407.4761)	0.6542
26	A	392.36 (408.7106)	0.2140
27	A	397.21 (413.7646)	0.2010
28	A	398.43 (415.0286)	0.2821
29	A	428.71 (446.5683)	5.8122
30	A	435.94 (454.1079)	7.0419
31	A	481.40 (501.4549)	23.5173
32	A	490.80 (511.2479)	36.2582
33	A	495.26 (515.8952)	59.1078
34	A	499.91 (520.7398)	23.5761
35	A	525.33 (547.2238)	9.0283
36	A	605.35 (630.5750)	0.3131
37	A	605.96 (631.2070)	0.0041
38	A	606.14 (631.3918)	0.0682
39	A	609.54 (634.9346)	0.0984
40	A	664.44 (692.1276)	0.9900
41	A	675.40 (703.5379)	14.8187
42	A	678.62 (706.8995)	14.5625
43	A	679.05 (707.3388)	29.6234
44	A	679.61 (707.9320)	16.4564
45	A	689.38 (718.1074)	9.4040
46	A	691.80 (720.6293)	11.6805
47	A	729.45 (759.8478)	18.6293
48	A	731.48 (761.9544)	21.0738
49	A	732.59 (763.1125)	21.4330
50	A	741.52 (772.4154)	10.7765
51	A	794.46 (827.5590)	2.2356
52	A	817.07 (851.1175)	0.2562
53	A	828.38 (862.8917)	0.0910
54	A	828.92 (863.4533)	0.3634
55	A	833.05 (867.7630)	0.8641
56	A	864.41 (900.4316)	4.2666
57	A	885.32 (922.2070)	0.5062
58	A	898.47 (935.9022)	0.9086
59	A	901.24 (938.7955)	0.3849
60	A	903.74 (941.3951)	0.0910
61	A	926.61 (965.2228)	0.0976
62	A	939.77 (978.9276)	1.5351
63	A	940.11 (979.2806)	0.8222
64	A	942.56 (981.8342)	0.1350
65	A	951.05 (990.6746)	0.7738
66	A	961.56 (1001.6234)	61.9036
67	A	966.16 (1006.4152)	2.7506
68	A	967.31 (1007.6156)	1.7513
69	A	968.90 (1009.2748)	4.9311
70	A	973.14 (1013.6919)	5.2558
71	A	974.07 (1014.6537)	4.9020
72	A	975.40 (1016.0415)	1.7471
73	A	979.25 (1020.0557)	8.2332
74	A	990.14 (1031.3982)	5.0268
75	A	1010.87 (1052.9912)	0.7204
76	A	1012.07 (1054.2359)	0.4039
77	A	1012.37 (1054.5554)	0.5676
78	A	1014.87 (1057.1610)	0.5794
79	A	1067.20 (1111.6696)	15.4856
80	A	1068.13 (1112.6346)	9.7002
81	A	1069.30 (1113.8555)	1.9724
82	A	1071.04 (1115.6638)	2.0242
83	A	1072.63 (1117.3278)	5.3966
84	A	1073.69 (1118.4272)	9.3008
85	A	1080.41 (1125.4297)	2.9287
86	A	1144.98 (1192.6885)	0.0220
87	A	1149.57 (1197.4655)	0.5208
88	A	1149.82 (1197.7253)	0.3001
89	A	1150.27 (1198.2006)	0.2195
90	A	1165.92 (1214.4957)	1.3311
91	A	1174.76 (1223.7099)	4.9357
92	A	1175.34 (1224.3112)	3.5649
93	A	1176.93 (1225.9733)	0.8540
94	A	1203.31 (1253.4514)	15.0202
95	A	1272.57 (1325.5912)	4.0727
96	A	1277.68 (1330.9181)	1.4761
97	A	1280.91 (1334.2842)	2.7003
98	A	1300.05 (1354.2210)	0.2419
99	A	1314.68 (1369.4536)	3.8555
100	A	1315.96 (1370.7878)	0.8135
101	A	1316.23 (1371.0771)	1.7814
102	A	1317.98 (1372.8927)	1.3106
103	A	1400.75 (1459.1144)	2.5246
104	A	1420.37 (1479.5554)	24.1928
105	A	1422.88 (1482.1707)	11.9809
106	A	1424.83 (1484.1981)	14.4662
107	A	1441.05 (1501.0967)	6.3550
108	A	1470.27 (1531.5302)	5.2232
109	A	1471.17 (1532.4652)	8.1072
110	A	1471.62 (1532.9344)	10.7100
111	A	1483.66 (1545.4751)	2.7306
112	A	1563.29 (1628.4319)	0.6992
113	A	1564.73 (1629.9304)	0.1818
114	A	1566.23 (1631.4927)	0.5129
115	A	1572.63 (1638.1548)	0.6748
116	A	1579.23 (1645.0344)	0.5371
117	A	1580.25 (1646.0893)	1.4767
118	A	1580.74 (1646.6048)	1.6590
119	A	1592.64 (1659.0001)	0.2067
120	A	3054.66 (3181.9390)	0.8708
121	A	3059.67 (3187.1547)	2.3340
122	A	3061.23 (3188.7811)	0.3500
123	A	3062.29 (3189.8815)	2.4490
124	A	3062.37 (3189.9646)	1.3024
125	A	3065.04 (3192.7533)	1.3009
126	A	3070.36 (3198.2906)	1.6204
127	A	3070.61 (3198.5508)	15.4100
128	A	3070.99 (3198.9507)	11.6523
129	A	3075.10 (3203.2276)	14.0332
130	A	3077.04 (3205.2513)	26.7252
131	A	3077.49 (3205.7214)	17.0049
132	A	3080.68 (3209.0434)	18.3278
133	A	3083.56 (3212.0450)	15.4072
134	A	3085.54 (3214.1016)	16.0303
135	A	3086.10 (3214.6860)	15.0128
136	A	3089.43 (3218.1594)	5.0689
137	A	3090.16 (3218.9182)	15.8191
138	A	3091.74 (3220.5626)	12.1998
139	A	3092.62 (3221.4825)	13.8930
140	A	3111.20 (3240.8338)	16.4987
141	A	3213.79 (3347.7027)	6.5472
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Not by the face shall a man be known, but by the mask. -- Karen Blixen