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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 4401 0.974 1 1
LiH Lithium Hydride 1 Σ 1442 1405 0.974 2 2
Li2 Lithium diatomic 1 Σg 364 351 0.965 3 3
NaH sodium hydride 1 Σ 1421 1172 0.824 4 4
Na2 Sodium diatomic 1 Σg 249 159 0.639 5 5
BeH beryllium monohydride 1 Σ 2113 2061 0.975 6 6
MgH magnesium monohydride 1 Σ 1667 1493 0.896 7 7
BH Boron monohydride 1 Σ 2452 2367 0.965 8 8
AlH aluminum monohydride 1 Σ 1906 1682 0.883 9 9
CH Methylidyne 1 Σ 2969 2861 0.964 10 10
    1 Σ 3226 3145 0.975 10 11
C2 Carbon diatomic 1 Σg 1899 1855 0.977 11 12
SiH Silylidyne 1 Σ 2150 2043 0.950 12 13
Si2 Silicon diatomic 1 Σg 521 511 0.981 13 14
NH Imidogen 1 Σ 3417 3283 0.961 14 15
    1 Σ 3434 3314 0.965 14 16
N2 Nitrogen diatomic 1 Σg 2220 2359 1.062 15 17
PH phosphorus monohydride 1 Σ 2431 2364 0.972 16 18
    1 Σ 2455 2415 0.984 16 19
CP Carbon monophosphide 1 Σ 1331 1240 0.931 17 20
PN Phosphorus mononitride 1 Σ 1207 1337 1.108 18 21
P2 Phosphorus diatomic 1 Σg 740 781 1.055 19 22
OH Hydroxyl radical 1 Σ 3829 3738 0.976 20 23
LiO lithium oxide 1 Σ 822 815 0.991 21 24
BeO beryllium oxide 1 Σ 1433 1457 1.016 22 25
BO boron monoxide 1 Σ 1928 1885 0.978 23 26
CO Carbon monoxide 1 Σ 2142 2170 1.013 24 27
NaO sodium monoxide 1 Σ 436 492 1.128 25 28
MgO magnesium oxide 1 Σ 1019 785 0.770 26 29
SiO Silicon monoxide 1 Σ 1210 1242 1.026 27 30
HS Mercapto radical 1 Σ 2759 2696 0.977 28 31
BeS beryllium sulfide 1 Σ 1015 998 0.983 29 32
BS boron sulfide 1 Σ 1226 1180 0.962 30 33
CS carbon monosulfide 1 Σ 1309 1285 0.982 31 34
SO Sulfur monoxide 1 Σ 1151 1151 1.000 32 35
MgS magnesium sulfide 1 Σ 566 529 0.934 33 36
AlS Aluminum sulfide 1 Σ 704 617 0.877 34 37
SiS silicon monosulfide 1 Σ 755 750 0.993 35 38
S2 Sulfur diatomic 1 Σg 727 726 0.998 36 39
HF Hydrogen fluoride 1 Σ 4164 4138 0.994 37 40
LiF lithium fluoride 1 Σ 914 911 0.997 38 41
BeF Beryllium monofluoride 1 Σ 1263 1247 0.988 39 42
CF Fluoromethylidyne 1 Σ 1342 1308 0.975 40 43
NF nitrogen fluoride 1 Σ 1184 1141 0.964 41 44
F2 Fluorine diatomic 1 Σg 1010 917 0.908 42 45
NaF sodium fluoride 1 Σ 494 536 1.085 43 46
MgF Magnesium monofluoride 1 Σ 731 712 0.974 44 47
AlF Aluminum monofluoride 1 Σ 830 802 0.966 45 48
SiF silicon monofluoride 1 Σ 857 857 1.000 46 49
PF phosphorus monofluoride 1 Σ 849 847 0.997 47 50
SF Monosulfur monofluoride 1 Σ 855 838 0.980 48 51
HCl Hydrogen chloride 1 Σ 3046 2991 0.982 49 52
LiCl lithium chloride 1 Σ 643 643 1.000 50 53
BeCl beryllium monochloride 1 Σ 858 847 0.987 51 54
BCl boron monochloride 1 Σ 867 840 0.970 52 55
CCl carbon monochloride 1 Σ 911 877 0.962 53 56
ClO Monochlorine monoxide 1 Σ 857 854 0.996 54 57
ClF Chlorine monofluoride 1 Σ 812 783 0.965 55 58
NaCl Sodium Chloride 1 Σ 330 365 1.105 56 59
MgCl magnesium monochloride 1 Σ 479 462 0.965 57 60
AlCl Aluminum monochloride 1 Σ 507 482 0.951 58 61
SiCl Clorosilylidyne 1 Σ 539 536 0.994 59 62
PCl phosphorus chloride 1 Σ 561 551 0.984 60 63
SCl sulfur monochloride 1 Σ 597 577 0.966 61 64
Cl2 Chlorine diatomic 1 Σg 584 560 0.958 62 65
BeH2 beryllium dihydride 2 Σu 2275 2159 0.949 63 66
    3 Πu 710 698 0.983 63 67
H2O Water 1 A1 3861 3657 0.947 64 68
    2 A1 1646 1595 0.969 64 69
    3 B2 3984 3756 0.943 64 70
CO2 Carbon dioxide 1 Σg 1343 1333 0.993 65 71
    2 Σu 2434 2349 0.965 65 72
    3 Πu 666 667 1.001 65 73
C2H2 Acetylene 1 Σg 3537 3374 0.954 66 74
    2 Σg 1986 1974 0.994 66 75
    3 Σu 3448 3289 0.954 66 76
    4 Πg 603 612 1.015 66 77
    5 Πu 762 730 0.958 66 78
NH3 Ammonia 1 A1 3532 3337 0.945 67 79
    2 A1 1060 950 0.896 67 80
    3 E 3677 3444 0.937 67 81
    4 E 1682 1627 0.968 67 82
P4 Phosphorus tetramer 1 A1 623 601 0.964 68 83
    2 E 374 361 0.965 68 84
    3 T2 473 467 0.988 68 85
H2CO Formaldehyde 1 A1 2986 2782 0.932 69 86
    2 A1 1778 1746 0.982 69 87
    3 A1 1554 1500 0.965 69 88
    4 B1 1210 1167 0.964 69 89
    5 B2 3063 2843 0.928 69 90
    6 B2 1283 1249 0.974 69 91
BF3 Borane, trifluoro- 1 A1' 898 888 0.988 70 92
    2 A2" 701 691 0.986 70 93
    3 E' 1481 1449 0.978 70 94
    4 E' 484 480 0.992 70 95
AlF3 Aluminum trifluoride 1 A1' 723 690 0.954 71 96
    2 A2" 314 297 0.947 71 97
    3 E' 1002 935 0.933 71 98
    4 E' 261 263 1.006 71 99
CH4 Methane 1 A1 3089 2917 0.944 72 100
    2 E 1591 1534 0.964 72 101
    3 T2 3226 3019 0.936 72 102
    4 T2 1354 1306 0.964 72 103
C2H4 Ethylene 1 Ag 3209 3026 0.943 73 104
    2 Ag 1692 1623 0.959 73 105
    3 Ag 1389 1342 0.967 73 106
    4 Au 1079 1023 0.948 73 107
    5 B1u 3192 2989 0.936 73 108
    6 B1u 1486 1444 0.971 73 109
    7 B2g 973 940 0.965 73 110
    8 B2u 3307 3105 0.939 73 111
    9 B2u 830 826 0.995 73 112
    10 B3g 3281 3086 0.941 73 113
    11 B3g 1246 1217 0.976 73 114
    12 B3u 987 949 0.961 73 115
C2H6 Ethane 1 A1g 3093 2954 0.955 74 116
    2 A1g 1436 1388 0.967 74 117
    3 A1g 1035 995 0.961 74 118
    4 A1u 316 289 0.914 74 119
    5 A2u 3096 2896 0.935 74 120
    6 A2u 1416 1379 0.974 74 121
    7 Eg 3169 2969 0.937 74 122
    8 Eg 1528 1468 0.961 74 123
    9 Eg 1234 1190 0.964 74 124
    10 Eu 3191 2985 0.936 74 125
    11 Eu 1527 1469 0.962 74 126
    12 Eu 832 822 0.988 74 127
C3H5 Allyl radical 1 A1 3330 3114 0.935 75 128
    2 A1 3222 3048 0.946 75 129
    4 A1 1560 1488 0.954 75 130
    5 A1 1319 1245 0.944 75 131
    6 A1 1075 1066 0.991 75 132
    7 A1 436 427 0.979 75 133
    9 A2 601 549 0.914 75 134
    10 B1 1081 968 0.895 75 135
    11 B1 882 802 0.909 75 136
    12 B1 568 518 0.912 75 137
    13 B2 3328 3105 0.933 75 138
    14 B2 3214 3016 0.938 75 139
    15 B2 1522 1463 0.961 75 140
    16 B2 1431 1389 0.970 75 141
    17 B2 1143 1182 1.034 75 142

How do we calculate the scaling factor? 2015 08 03 12:34

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