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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2=FULL/cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.957 ± 0.029 75 142 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4519 4161 0.921 1 1
LiH Lithium Hydride 1 Σ 1442 1360 0.943 2 2
Li2 Lithium diatomic 1 Σg 364 346 0.951 3 3
NaH sodium hydride 1 Σ 1421 1133 0.797 4 4
Na2 Sodium diatomic 1 Σg 249 158 0.633 5 5
BeH beryllium monohydride 1 Σ 2113 1987 0.940 6 6
MgH magnesium monohydride 1 Σ 1666 1432 0.860 7 7
BH Boron monohydride 1 Σ 2452 2269 0.925 8 8
AlH aluminum monohydride 1 Σ 1906 1625 0.853 9 9
CH Methylidyne 1 Σ 2969 2733 0.921 10 10
    1 Σ 3226     10 11
C2 Carbon diatomic 1 Σg 1899 1827 0.962 11 12
SiH Silylidyne 1 Σ 2150 1971 0.917 12 13
Si2 Silicon diatomic 1 Σg 521 507 0.973 13 14
NH Imidogen 1 Σ 3417 3126 0.915 14 15
N2 Nitrogen diatomic 1 Σg 2220 2330 1.050 15 16
PH phosphorus monohydride 1 Σ 2430 2276 0.937 16 17
    1 Σ 2455 2319 0.945 16 18
CP Carbon monophosphide 1 Σ 1331 1226 0.921 17 19
PN Phosphorus mononitride 1 Σ 1207 1323 1.096 18 20
P2 Phosphorus diatomic 1 Σg 740 775 1.048 19 21
OH Hydroxyl radical 1 Σ 3829 3570 0.932 20 22
LiO lithium oxide 1 Σ 822 799 0.972 21 23
BeO beryllium oxide 1 Σ 1433 1435 1.001 22 24
BO boron monoxide 1 Σ 1928 1862 0.966 23 25
CO Carbon monoxide 1 Σ 2142 2143 1.001 24 26
NaO sodium monoxide 1 Σ 436     25 27
MgO magnesium oxide 1 Σ 1019 775 0.760 26 28
SiO Silicon monoxide 1 Σ 1210 1230 1.016 27 29
HS Mercapto radical 1 Σ 2759 2599 0.942 28 30
BeS beryllium sulfide 1 Σ 1015 986 0.971 29 31
BS boron sulfide 1 Σ 1226 1167 0.952 30 32
CS carbon monosulfide 1 Σ 1309 1272 0.972 31 33
SO Sulfur monoxide 1 Σ 1151 1138 0.989 32 34
MgS magnesium sulfide 1 Σ 566 523 0.924 33 35
AlS Aluminum sulfide 1 Σ 704 610 0.867 34 36
SiS silicon monosulfide 1 Σ 755 744 0.986 35 37
S2 Sulfur diatomic 1 Σg 727 720 0.990 36 38
HF Hydrogen fluoride 1 Σ 4162 3961 0.952 37 39
LiF lithium fluoride 1 Σ 914 896 0.981 38 40
BeF Beryllium monofluoride 1 Σ 1263     39 41
CF Fluoromethylidyne 1 Σ 1342 1286 0.958 40 42
NF nitrogen fluoride 1 Σ 1184 1123 0.949 41 43
F2 Fluorine diatomic 1 Σg 1010 894 0.885 42 44
NaF sodium fluoride 1 Σ 494 529 1.070 43 45
MgF Magnesium monofluoride 1 Σ 731     44 46
AlF Aluminum monofluoride 1 Σ 830 793 0.955 45 47
SiF silicon monofluoride 1 Σ 857 848 0.989 46 48
PF phosphorus monofluoride 1 Σ 849 838 0.987 47 49
SF Monosulfur monofluoride 1 Σ 855 829 0.970 48 50
HCl Hydrogen chloride 1 Σ 3046 2886 0.948 49 51
LiCl lithium chloride 1 Σ 643 634 0.986 50 52
BeCl beryllium monochloride 1 Σ 858 847 0.987 51 53
BCl boron monochloride 1 Σ 867 829 0.957 52 54
CCl carbon monochloride 1 Σ 911 866 0.950 53 55
ClO Monochlorine monoxide 1 Σ 857 843 0.983 54 56
ClF Chlorine monofluoride 1 Σ 812 773 0.953 55 57
NaCl Sodium Chloride 1 Σ 330 361 1.094 56 58
MgCl magnesium monochloride 1 Σ 479     57 59
AlCl Aluminum monochloride 1 Σ 507 478 0.942 58 60
SiCl Clorosilylidyne 1 Σ 539 531 0.986 59 61
PCl phosphorus chloride 1 Σ 561 547 0.976 60 62
SCl sulfur monochloride 1 Σ 597 577 0.966 61 63
Cl2 Chlorine diatomic 1 Σg 584 554 0.949 62 64
BeH2 beryllium dihydride 2 Σu 2275 2159 0.949 63 65
    3 Πu 710 698 0.983 63 66
H2O Water 1 A1 3864 3657 0.947 64 67
    2 A1 1646 1595 0.969 64 68
    3 B2 3986 3756 0.942 64 69
CO2 Carbon dioxide 1 Σg 1343 1333 0.993 65 70
    2 Σu 2434 2349 0.965 65 71
    3 Πu 666 667 1.001 65 72
C2H2 Acetylene 1 Σg 3540 3374 0.953 66 73
    2 Σg 1986 1974 0.994 66 74
    3 Σu 3451 3289 0.953 66 75
    4 Πg 601 612 1.019 66 76
    5 Πu 760 730 0.960 66 77
NH3 Ammonia 1 A1 3531 3337 0.945 67 78
    2 A1 1060 950 0.896 67 79
    3 E 3676 3444 0.937 67 80
    4 E 1682 1627 0.967 67 81
P4 Phosphorus tetramer 1 A1 623 601 0.964 68 82
    2 E 374 361 0.965 68 83
    3 T2 473 467 0.988 68 84
H2CO Formaldehyde 1 A1 2985 2782 0.932 69 85
    2 A1 1779 1746 0.982 69 86
    3 A1 1554 1500 0.965 69 87
    4 B1 1211 1167 0.964 69 88
    5 B2 3061 2843 0.929 69 89
    6 B2 1283 1249 0.974 69 90
BF3 Borane, trifluoro- 1 A1' 898 888 0.988 70 91
    2 A2" 701 691 0.986 70 92
    3 E' 1481 1449 0.978 70 93
    4 E' 484 480 0.992 70 94
AlF3 Aluminum trifluoride 1 A1' 723 690 0.954 71 95
    2 A2" 314 297 0.947 71 96
    3 E' 1002 935 0.933 71 97
    4 E' 261 263 1.006 71 98
CH4 Methane 1 A1 3089 2917 0.944 72 99
    2 E 1591 1534 0.964 72 100
    3 T2 3227 3019 0.936 72 101
    4 T2 1354 1306 0.964 72 102
C2H4 Ethylene 1 Ag 3209 3026 0.943 73 103
    2 Ag 1692 1623 0.959 73 104
    3 Ag 1389 1342 0.967 73 105
    4 Au 1079 1023 0.948 73 106
    5 B1u 3192 2989 0.936 73 107
    6 B1u 1486 1444 0.971 73 108
    7 B2g 973 940 0.965 73 109
    8 B2u 3307 3105 0.939 73 110
    9 B2u 830 826 0.995 73 111
    10 B3g 3281 3086 0.941 73 112
    11 B3g 1246 1217 0.976 73 113
    12 B3u 987 949 0.961 73 114
C2H6 Ethane 1 A1g 3093 2954 0.955 74 115
    2 A1g 1436 1388 0.967 74 116
    3 A1g 1035 995 0.961 74 117
    4 A1u 316 289 0.913 74 118
    5 A2u 3096 2896 0.936 74 119
    6 A2u 1416 1379 0.974 74 120
    7 Eg 3169 2969 0.937 74 121
    8 Eg 1528 1468 0.961 74 122
    9 Eg 1235 1190 0.964 74 123
    10 Eu 3191 2985 0.936 74 124
    11 Eu 1527 1469 0.962 74 125
    12 Eu 832 822 0.988 74 126
C3H5 Allyl radical 1 A1 3330 3114 0.935 75 127
    2 A1 3222 3048 0.946 75 128
    4 A1 1560 1488 0.954 75 129
    5 A1 1319 1245 0.944 75 130
    6 A1 1075 1066 0.991 75 131
    7 A1 436 427 0.979 75 132
    9 A2 601 549 0.914 75 133
    10 B1 1081 968 0.895 75 134
    11 B1 882 802 0.909 75 135
    12 B1 568 518 0.912 75 136
    13 B2 3328 3105 0.933 75 137
    14 B2 3214 3016 0.938 75 138
    15 B2 1522 1463 0.961 75 139
    16 B2 1431 1389 0.970 75 140
    17 B2 1143 1182 1.034 75 141

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.

40 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 70 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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