National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Compare vibrational frequencies for two calculations for C2H7+ (Ethane, protonated)

A = HF/6-31G*

B = MP2/6-31G*

scale factors=0.8985, 0.943
  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 A A   3115 3153 -37.6 0.988   1.119 1.119 -0.000 1.000   12.25 12.59 -0.34 0.973
2 A A   3078 3095 -17.4 0.994   1.111 1.096 0.015 1.014   31.15 45.80 -14.65 0.680
3 A A   2945 2954 -9.0 0.997   1.024 1.036 -0.013 0.988   1.45 2.45 -1.00 0.592
4 A A   1682 1991 -309.3 0.845   1.102 1.097 0.004 1.004   8.93 45.80 -36.86 0.195
5 A A   1413 1424 -10.7 0.992   1.056 1.045 0.011 1.010   0.14 2.03 -1.89 0.069
6 A A   1394 1404 -10.2 0.993   1.099 1.074 0.024 1.023   30.74 35.99 -5.26 0.854
7 A A   1344 1338 5.9 1.004   1.067 1.044 0.022 1.021   0.00 0.64 -0.64 0.007
8 A A   1062 1088 -25.9 0.976   1.200 1.264 -0.064 0.950   0.01 0.24 -0.23 0.061
9 A A   761 842 -80.9 0.904   1.081 1.035 0.047 1.045   1.89 3.99 -2.10 0.473
10 A A   257 335 -78.3 0.767   3.392 4.489 -1.097 0.756   4.02 4.85 -0.83 0.829
11 A A   179 240 -61.4 0.744   1.032 1.042 -0.010 0.991   0.36 1.72 -1.36 0.208
12 A B   3116 3156 -40.6 0.987   1.117 1.116 0.001 1.001   30.82 48.43 -17.61 0.636
13 A B   3075 3091 -15.9 0.995   1.113 1.100 0.013 1.012   30.74 14.65 16.09 2.099
14 A B   2943 2956 -12.7 0.996   1.021 1.033 -0.011 0.989   13.77 34.38 -20.60 0.401
15 A B   2089 2118 -29.5 0.986   1.009 1.017 -0.008 0.992   1349.70 89.55 1260.15 15.072
16 A B   1419 1426 -7.0 0.995   1.049 1.047 0.002 1.002   3.93 2.66 1.27 1.478
17 A B   1404 1403 1.5 1.001   1.057 1.052 0.005 1.005   28.76 45.52 -16.76 0.632
18 A B   1206 1259 -53.4 0.958   1.113 1.205 -0.092 0.924   49.06 5.42 43.63 9.045
19 A B   1165 1132 33.0 1.029   1.158 1.089 0.069 1.064   76.74 16.37 60.37 4.688
20 A B   870 1007 -136.9 0.864   1.270 1.290 -0.020 0.984   624.14 70.90 553.24 8.804
21 A B   143 254 -110.6 0.565   1.009 1.010 -0.001 0.999   0.87 5.74 -4.88 0.151
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.