return to home page

III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for C10H8 (naphthalene)

A = HF/6-31G*

B = MP2FC/6-31G*

  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 Ag Ag   3043 3056 -12.9 0.996   1.098 1.098 0.000 1.000   0.00 0.00 0.00  
2 Ag Ag   3019 3028 -9.8 0.997   1.090 1.089 0.000 1.000   0.00 0.00 0.00  
3 Ag Ag   1602 1552 50.3 1.032   6.521 6.941 -0.420 0.940   0.00 0.00 0.00  
4 Ag Ag   1461 1433 28.2 1.020   1.825 2.036 -0.211 0.896   0.00 0.00 0.00  
5 Ag Ag   1336 1387 -51.3 0.963   9.503 6.641 2.862 1.431   0.00 0.00 0.00  
6 Ag Ag   1156 1145 11.6 1.010   1.076 1.075 0.002 1.001   0.00 0.00 0.00  
7 Ag Ag   1004 1010 -6.4 0.994   2.192 2.115 0.076 1.036   0.00 0.00 0.00  
8 Ag Ag   747 846 -98.9 0.883   4.677 1.153 3.524 4.056   0.00 0.00 0.00  
9 Ag Ag   495 777 -281.7 0.637   6.596 1.285 5.311 5.133   0.00 0.00 0.00  
10 Au Ag   1003 738 265.5 1.360   1.319 4.610 -3.291 0.286   0.00 0.00 0.00  
11 Au Ag   848 493 355.1 1.720   1.278 6.623 -5.345 0.193   0.00 0.00 0.00  
12 Au Ag   615 416 198.8 1.477   3.197 4.331 -1.134 0.738   0.00 0.00 0.00  
13 Au Ag   185 316 -131.7 0.584   3.361 10.075 -6.714 0.334   0.00 0.00 0.00  
14 B1g Au   971 3055 -2084.3 0.318   1.300 1.099 0.202 1.184   0.00 40.62 -40.62 0.000
15 B1g Au   729 3026 -2297.0 0.241   1.147 1.090 0.057 1.052   0.00 0.00 -0.00 0.000
16 B1g Au   388 1495 -1107.3 0.259   3.211 3.462 -0.250 0.928   0.00 8.01 -8.01 0.000
17 B1u Au   3031 1408 1622.3 2.152   1.096 5.508 -4.411 0.199   87.26 1.73 85.53 50.420
18 B1u Au   3012 1204 1808.3 2.503   1.087 2.027 -0.940 0.536   3.13 3.11 0.02 1.007
19 B1u Au   1623 1144 478.8 1.419   4.705 1.090 3.615 4.317   8.25 0.57 7.68 14.504
20 B1u Au   1386 999 387.5 1.388   1.506 2.625 -1.119 0.574   3.63 4.11 -0.48 0.883
21 B1u Au   1249 818 430.8 1.527   1.850 1.041 0.808 1.777   6.89 0.24 6.65 28.925
22 B1u Au   1119 767 352.3 1.460   1.807 1.263 0.544 1.431   3.06 0.10 2.97 32.148
23 B1u Au   772 596 176.2 1.296   5.489 6.450 -0.961 0.851   1.75 3.73 -1.98 0.469
24 B1u Au   349 468 -118.7 0.747   3.851 9.028 -5.177 0.427   1.69 0.14 1.55 11.816
25 B2g Au   1010 171 839.5 5.915   1.332 3.473 -2.140 0.384   0.00 0.00 -0.00 0.000
26 B2g Bg   892 3043 -2150.7 0.293   1.664 1.094 0.570 1.521   0.00 0.00 0.00  
27 B2g Bg   767 3023 -2256.4 0.254   3.160 1.087 2.072 2.906   0.00 0.00 0.00  
28 B2g Bg   467 1612 -1144.7 0.290   3.246 6.433 -3.187 0.505   0.00 0.00 0.00  
29 B2u Bg   3041 1428 1613.1 2.130   1.099 2.378 -1.280 0.462   72.87 0.00 72.87  
30 B2u Bg   3014 1212 1801.8 2.487   1.090 1.495 -0.405 0.729   2.43 0.00 2.43  
31 B2u Bg   1513 1127 386.2 1.343   2.976 1.308 1.668 2.275   11.48 0.00 11.48  
32 B2u Bg   1326 892 433.7 1.486   2.356 5.360 -3.003 0.440   1.93 0.00 1.93  
33 B2u Bg   1178 826 352.2 1.426   1.389 1.241 0.148 1.120   0.12 0.00 0.12  
34 B2u Bg   1072 670 401.7 1.599   1.972 1.149 0.822 1.715   2.70 0.00 2.70  
35 B2u Bg   966 486 480.1 1.988   3.619 7.136 -3.517 0.507   2.02 0.00 2.02  
36 B2u Bg   606 349 256.7 1.735   6.516 3.625 2.891 1.797   4.95 0.00 4.95  
37 B3g Bu   3028 3043 -15.2 0.995   1.096 1.094 0.002 1.002   0.00 41.89 -41.89 0.000
38 B3g Bu   3010 3025 -15.2 0.995   1.087 1.087 -0.000 1.000   0.00 12.55 -12.55 0.000
39 B3g Bu   1658 1567 91.0 1.058   5.726 4.899 0.827 1.169   0.00 5.05 -5.05 0.000
40 B3g Bu   1459 1358 100.6 1.074   2.273 1.626 0.647 1.398   0.00 7.15 -7.15 0.000
41 B3g Bu   1233 1238 -4.8 0.996   1.680 1.692 -0.011 0.993   0.00 10.12 -10.12 0.000
42 B3g Bu   1144 1101 42.9 1.039   1.269 1.800 -0.531 0.705   0.00 1.80 -1.80 0.000
43 B3g Bu   919 829 90.3 1.109   5.043 1.236 3.807 4.079   0.00 0.56 -0.56 0.000
44 B3g Bu   498 769 -270.9 0.648   7.076 5.334 1.742 1.327   0.00 0.24 -0.24 0.000
45 B3u Bu   987 723 263.6 1.365   1.368 1.338 0.029 1.022   3.90 122.68 -118.78 0.032
46 B3u Bu   797 425 371.4 1.873   1.366 3.317 -1.951 0.412   124.73 10.66 114.07 11.704
47 B3u Bu   481 341 139.3 1.408   2.542 3.866 -1.324 0.657   19.13 1.00 18.12 19.070
48 B3u Bu   169 158 10.5 1.066   4.214 4.258 -0.044 0.990   2.02 2.05 -0.03 0.986
scaled by     0.8985 0.943

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.