WebMO Job Summary

134483: Beznoin Conformation 2 HF/6-31G(d), Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N HF/6-31G(d) OPT FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -686.545718086  
1 -686.640533787  
2 -686.766055744  
3 -686.829919284  
4 -686.841675297  
5 -686.846860753  
6 -686.851105529  
7 -686.853756044  
8 -686.853443600  
9 -686.855856723  
10 -686.856658918  
11 -686.857262734  
12 -686.859703050  
13 -686.861433628  
14 -686.861949456  
15 -686.862032824  
16 -686.862105120  
17 -686.862129854  
18 -686.862147666  
19 -686.862182593  
20 -686.862212646  
21 -686.862180848  
22 -686.862229395  
23 -686.862240934  
24 -686.862233496  
25 -686.862246047  
26 -686.862246003  
27 -686.862246380  
28 -686.862246421  
29 -686.862246435  
30 -686.862246439  
31 -686.862246439  
32 -686.862246439  
Animation speed  
Loop  
Stoichiometry C14H12O2
Symmetry C1
Basis 6-31G(d)
RHF Energy -686.862246439 Hartree
ZPE 0.241189 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -686.608564 Hartree
Enthalpy -686.607620 Hartree
Free Energy -686.662585 Hartree
Cv 47.774 cal/mol-K
Entropy 115.683 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 0.90995 0.03035266484
b 0.34689 0.01157100490
c 0.29841 0.00995388616
Dipole Moment
4.3771 Debye
Partial Charges
Atom Symbol Charge
1 C 0.099365
2 C 0.533257
3 C -0.107902
4 C -0.173151
5 C -0.209177
6 C -0.182437
7 C -0.213238
8 C -0.194761
9 H 0.210020
10 H 0.206398
11 H 0.209354
12 H 0.209719
13 H 0.250291
14 O -0.529773
15 C -0.055042
16 C -0.223080
17 C -0.199364
18 C -0.196948
19 C -0.198165
20 C -0.196053
21 H 0.250529
22 H 0.209258
23 H 0.206239
24 H 0.204978
25 H 0.198223
26 H 0.173897
27 O -0.726450
28 H 0.444015
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 18.1808 0.1101(7.9119)
2 A 26.7564 1.2684(6.5022)
3 A 61.0387 0.5547(8.2885)
4 A 108.5559 1.7708(2.3297)
5 A 164.4613 0.8683(3.5393)
6 A 176.7965 1.6848(1.1809)
7 A 204.8902 0.5068(4.6944)
8 A 267.6069 13.1454(2.9393)
9 A 286.9889 111.9540(1.2376)
10 A 332.0059 36.8921(1.7323)
11 A 374.3976 3.2025(1.6239)
12 A 414.1197 4.3597(3.5780)
13 A 452.1586 0.1327(0.1181)
14 A 457.1320 0.3012(0.0292)
15 A 472.4282 1.7169(0.8229)
16 A 515.7848 1.2191(1.7158)
17 A 570.1457 12.2013(3.3526)
18 A 657.7055 48.5102(0.8495)
19 A 676.1243 0.2449(5.4448)
20 A 678.3138 0.2783(5.0979)
21 A 736.2008 27.2281(2.9596)
22 A 756.7863 4.9327(1.8581)
23 A 776.0483 61.6971(4.4056)
24 A 784.5694 46.9748(0.6542)
25 A 851.3052 52.6658(2.0527)
26 A 858.6992 28.4308(4.4851)
27 A 904.4727 36.8510(3.3919)
28 A 951.9906 14.4409(9.3595)
29 A 957.1783 0.3551(1.6376)
30 A 964.4384 0.2270(2.9090)
31 A 1050.0655 3.2389(1.5066)
32 A 1062.0118 5.4393(2.5931)
33 A 1074.6331 51.6329(11.2461)
34 A 1090.3091 0.3194(10.4186)
35 A 1093.3506 6.5008(33.8641)
36 A 1108.9501 0.2146(0.3290)
37 A 1112.7146 0.2217(0.0363)
38 A 1129.0031 2.2027(3.6709)
39 A 1131.9222 0.2040(2.3395)
40 A 1134.0155 3.1979(14.0191)
41 A 1137.3522 0.7012(0.9012)
42 A 1182.7138 5.9206(0.2881)
43 A 1187.9852 0.4386(0.3680)
44 A 1214.9661 13.3681(4.0878)
45 A 1230.4291 5.0200(9.1165)
46 A 1241.4213 77.8189(9.2951)
47 A 1301.3597 19.3971(8.0804)
48 A 1304.2997 5.6389(11.4585)
49 A 1309.3629 24.8521(9.1107)
50 A 1318.8204 35.6562(1.8466)
51 A 1343.9131 25.4233(4.3362)
52 A 1351.7161 40.5478(0.8821)
53 A 1385.2516 102.5665(15.1284)
54 A 1456.0026 38.1363(1.6739)
55 A 1473.0410 5.0259(1.0486)
56 A 1511.7254 23.0387(1.2471)
57 A 1571.3080 15.2314(15.1232)
58 A 1613.0109 22.8102(2.7850)
59 A 1623.5492 15.8716(0.9858)
60 A 1669.1917 10.8626(0.6149)
61 A 1670.3911 0.8491(1.7206)
62 A 1782.1024 8.2037(5.6210)
63 A 1785.9570 0.7627(7.7510)
64 A 1807.3786 17.9344(79.1490)
65 A 1810.1866 0.5260(28.4580)
66 A 1995.1643 205.5107(36.5660)
67 A 3223.0485 45.9890(38.0827)
68 A 3348.1628 12.6795(41.3973)
69 A 3360.5548 0.2229(57.1843)
70 A 3361.5420 2.9944(81.4055)
71 A 3373.8597 36.2957(74.6203)
72 A 3374.0677 12.0896(98.2264)
73 A 3386.4309 28.3796(123.3960)
74 A 3386.8810 33.8799(173.9661)
75 A 3397.1402 6.3356(133.6542)
76 A 3413.0119 16.8355(83.1518)
77 A 3417.1074 2.9214(90.8667)
78 A 4105.1982 56.8308(89.1340)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Raman Spectrum  
Peak Width (cm-1)
Quote ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER
Server chem344 (514733)
CPU time 11990 sec