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III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/6-311+G(3df,2p)
Scale factor How many Source
Molecules Vibrations
0.987 ± 0.024 65 85 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CO Carbon monoxide 1 Σ 2163 2170 1.003 1 1
BeO beryllium oxide 1 Σ 1463 1457 0.996 2 2
MgO magnesium oxide 1 Σ 780 785 1.007 3 3
H2 Hydrogen diatomic 1 Σg 4411 4401 0.998 4 4
CN Cyano radical 1 Σ 2116 2069 0.978 5 5
CS carbon monosulfide 1 Σ 1282 1285 1.003 6 6
CH Methylidyne 1 Σ 2857 2861 1.001 7 7
OH Hydroxyl radical 1 Σ 3753 3738 0.996 8 8
CF Fluoromethylidyne 1 Σ 1310 1308 0.998 9 9
CCl carbon monochloride 1 Σ 882 877 0.994 10 10
LiCl lithium chloride 1 Σ 629 643 1.023 11 11
LiH Lithium Hydride 1 Σ 1384 1405 1.015 12 12
NaH sodium hydride 1 Σ 1137 1172 1.031 13 13
HCl Hydrogen chloride 1 Σ 2989 2991 1.001 14 14
NaCl Sodium Chloride 1 Σ 352 365 1.037 15 15
HF Hydrogen fluoride 1 Σ 4167 4138 0.993 16 16
NH3 Ammonia 1 A1 3493 3337 0.955 17 17
    2 A1 1060 950 0.897 17 18
    3 E 3620 3444 0.951 17 19
    4 E 1676 1627 0.971 17 20
NaF sodium fluoride 1 Σ 536 536 1.000 18 21
N2 Nitrogen diatomic 1 Σg 2343 2359 1.007 19 22
F2 Fluorine diatomic 1 Σg 894 917 1.026 20 23
Cl2 Chlorine diatomic 1 Σg 545 560 1.026 21 24
LiF lithium fluoride 1 Σ 892 911 1.020 22 25
ClF Chlorine monofluoride 1 Σ 766 783 1.023 23 26
SiO Silicon monoxide 1 Σ 1222 1242 1.016 24 27
SiF silicon monofluoride 1 Σ 827 857 1.037 25 28
MgS magnesium sulfide 1 Σ 519 529 1.018 26 29
SiN Silicon nitride 1 Σ 1189 1151 0.969 27 30
C2 Carbon diatomic 1 Σg 1846 1855 1.005 28 31
LiO lithium oxide 1 Σ 793 815 1.027 29 32
P2 Phosphorus diatomic 1 Σg 778 781 1.004 30 33
BS boron sulfide 1 Σ 1177 1180 1.003 31 34
AlS Aluminum sulfide 1 Σ 616 617 1.002 32 35
CP Carbon monophosphide 1 Σ 1276 1240 0.972 33 36
NaO sodium monoxide 1 Σ 504 492 0.976 34 37
SiS silicon monosulfide 1 Σ 744 750 1.008 35 38
BO boron monoxide 1 Σ 1887 1885 0.999 36 39
Si2 Silicon diatomic 1 Σg 511 511 1.001 37 40
AlF Aluminum monofluoride 1 Σ 773 802 1.038 38 41
BeF Beryllium monofluoride 1 Σ 1246 1247 1.001 39 42
BeH beryllium monohydride 1 Σ 2031 2061 1.015 40 43
BeS beryllium sulfide 1 Σ 978 998 1.021 41 44
BH Boron monohydride 1 Σ 2347 2367 1.009 42 45
NH Imidogen 1 Σ 3289 3283 0.998 43 46
SiH Silylidyne 1 Σ 2029 2043 1.007 44 47
BeCl beryllium chloride 1 Σ 839 847 1.009 45 48
SO Sulfur monoxide 1 Σ 1151 1151 1.000 46 49
SH Mercapto radical 1 Σ 2687 2696 1.004 47 50
SiCl Clorosilylidyne 1 Σ 530 536 1.011 48 51
NF nitrogen fluoride 1 Σ 1154 1141 0.989 49 52
PH phosphorus monohydride 1 Σ 2351 2364 1.005 50 53
MgH magnesium monohydride 1 Σ 1478 1493 1.010 51 54
Li2 Lithium diatomic 1 Σg 342 351 1.027 52 55
MgF Magnesium monofluoride 1 Σ 701 712 1.015 53 56
MgCl magnesium monochloride 1 Σ 456 462 1.013 54 57
ClO Monochlorine monoxide 1 Σ 851 854 1.004 55 58
SCl sulfur monochloride 1 Σ 569 575 1.010 56 59
PF phosphorus monofluoride 1 Σ 824 847 1.028 57 60
SF Monosulfur monofluoride 1 Σ 819 838 1.023 58 61
PCl phosphorus chloride 1 Σ 544 577 1.061 59 62
PN Phosphorus mononitride 1 Σ 1335 1337 1.001 60 63
B2H6 Diborane 1 Ag 2619 2524 0.964 61 64
    2 Ag 2186 2104 0.962 61 65
    3 Ag 1208 1180 0.977 61 66
    4 Ag 817 794 0.971 61 67
    5 Au 854 833 0.975 61 68
    6 B1g 2697 2591 0.961 61 69
    7 B1g 941 915 0.973 61 70
    8 B1u 2011 1915 0.952 61 71
    9 B1u 994 973 0.979 61 72
    10 B2g 1893 1768 0.934 61 73
    11 B2g 894 850 0.950 61 74
    12 B2u 2711 2612 0.964 61 75
    13 B2u 975 950 0.974 61 76
    14 B2u 370 368 0.995 61 77
    15 B3g 1059 1012 0.956 61 78
    16 B3u 2604 2525 0.970 61 79
    17 B3u 1749 1602 0.916 61 80
    18 B3u 1197 1177 0.984 61 81
BCl boron monochloride 1 Σ 843 840 0.997 62 82
S2 Sulfur diatomic 1 Σg 720 726 1.008 63 83
Na2 Sodium diatomic 1 Σg 152 159 1.049 64 84

How do we calculate the scaling factor?


Histogram of vibrational frequency ratios

Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.

60
50
40
30
20
10
0
0.70 0.75 0.80 0.85 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 1.35
Ratio of experimental frequency to calculated frequency