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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2/aug-cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.963 ± 0.028 74 139 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4514 4401 0.975 1 1
LiH Lithium Hydride 1 Σ 1419 1405 0.990 2 2
Li2 Lithium diatomic 1 Σg 343 351 1.026 3 3
Na2 Sodium diatomic 1 Σg 156 159 1.022 4 4
BeH beryllium monohydride 1 Σ 2111 2061 0.976 5 5
MgH magnesium monohydride 1 Σ 1556 1493 0.960 6 6
BH Boron monohydride 1 Σ 2436 2367 0.972 7 7
AlH aluminum monohydride 1 Σ 1719 1682 0.979 8 8
CH Methylidyne 1 Σ 2953 2861 0.969 9 9
    1 Σ 3208 3145 0.980 9 10
C2 Carbon diatomic 1 Σg 1885 1855 0.984 10 11
SiH Silylidyne 1 Σ 2100 2043 0.973 11 12
Si2 Silicon diatomic 1 Σg 522 511 0.979 12 13
NH Imidogen 1 Σ 3405 3283 0.964 13 14
N2 Nitrogen diatomic 1 Σg 2202 2359 1.071 14 15
PH phosphorus monohydride 1 Σ 2435 2364 0.971 15 16
    1 Σ 2454 2415 0.984 15 17
CP Carbon monophosphide 1 Σ 1311 1240 0.945 16 18
PN Phosphorus mononitride 1 Σ 1196 1337 1.118 17 19
P2 Phosphorus diatomic 1 Σg 736 781 1.061 18 20
OH Hydroxyl radical 1 Σ 3813 3738 0.980 19 21
LiO lithium oxide 1 Σ 799 815 1.020 20 22
BeO beryllium oxide 1 Σ 1407 1457 1.036 21 23
BO boron monoxide 1 Σ 1912 1885 0.986 22 24
CO Carbon monoxide 1 Σ 2123 2170 1.022 23 25
NaO sodium monoxide 1 Σ 476 492 1.035 24 26
MgO magnesium oxide 1 Σ 1013 785 0.775 25 27
SiO Silicon monoxide 1 Σ 1191 1242 1.042 26 28
HS Mercapto radical 1 Σ 2764 2696 0.976 27 29
BeS beryllium sulfide 1 Σ 1000 998 0.998 28 30
BS boron sulfide 1 Σ 1215 1180 0.971 29 31
CS carbon monosulfide 1 Σ 1303 1285 0.986 30 32
SO Sulfur monoxide 1 Σ 1148 1151 1.002 31 33
MgS magnesium sulfide 1 Σ 560 529 0.944 32 34
AlS Aluminum sulfide 1 Σ 707 617 0.873 33 35
SiS silicon monosulfide 1 Σ 751 750 0.998 34 36
S2 Sulfur diatomic 1 Σg 723 726 1.003 35 37
HF Hydrogen fluoride 1 Σ 4137 4138 1.000 36 38
LiF lithium fluoride 1 Σ 884 911 1.030 37 39
BeF Beryllium monofluoride 1 Σ 1244 1247 1.003 38 40
CF Fluoromethylidyne 1 Σ 1322 1308 0.989 39 41
NF nitrogen fluoride 1 Σ 1172 1141 0.974 40 42
F2 Fluorine diatomic 1 Σg 1004 917 0.914 41 43
NaF sodium fluoride 1 Σ 527 536 1.017 42 44
MgF Magnesium monofluoride 1 Σ 701 712 1.016 43 45
AlF Aluminum monofluoride 1 Σ 785 802 1.021 44 46
SiF silicon monofluoride 1 Σ 845 857 1.015 45 47
PF phosphorus monofluoride 1 Σ 842 847 1.006 46 48
SF Monosulfur monofluoride 1 Σ 846 838 0.990 47 49
HCl Hydrogen chloride 1 Σ 3044 2991 0.982 48 50
LiCl lithium chloride 1 Σ 631 643 1.018 49 51
BeCl beryllium monochloride 1 Σ 843 847 1.004 50 52
BCl boron monochloride 1 Σ 855 840 0.983 51 53
CCl carbon monochloride 1 Σ 903 877 0.971 52 54
ClO Monochlorine monoxide 1 Σ 852 854 1.002 53 55
ClF Chlorine monofluoride 1 Σ 807 783 0.971 54 56
NaCl Sodium Chloride 1 Σ 350 365 1.041 55 57
MgCl magnesium monochloride 1 Σ 460 462 1.004 56 58
AlCl Aluminum monochloride 1 Σ 479 482 1.006 57 59
SiCl Clorosilylidyne 1 Σ 536 536 0.999 58 60
PCl phosphorus chloride 1 Σ 557 551 0.990 59 61
SCl sulfur monochloride 1 Σ 594 577 0.972 60 62
Cl2 Chlorine diatomic 1 Σg 582 560 0.962 61 63
BeH2 beryllium dihydride 2 Σu 2281 2159 0.947 62 64
    3 Πu 724 698 0.963 62 65
H2O Water 1 A1 3837 3657 0.953 63 66
    2 A1 1633 1595 0.977 63 67
    3 B2 3963 3756 0.948 63 68
CO2 Carbon dioxide 1 Σg 1332 1333 1.001 64 69
    2 Σu 2412 2349 0.974 64 70
    3 Πu 663 667 1.006 64 71
H2S Hydrogen sulfide 1 A1 2776 2615 0.942 65 72
    2 A1 1214 1183 0.975 65 73
    3 B2 2795 2626 0.939 65 74
SO2 Sulfur dioxide 1 A1 1118 1151 1.030 66 75
    2 A1 503 518 1.029 66 76
    3 B2 1331 1362 1.023 66 77
C2H2 Acetylene 1 Σg 3529 3374 0.956 67 78
    2 Σg 1975 1974 0.999 67 79
    3 Σu 3441 3289 0.956 67 80
    4 Πg 615 612 0.996 67 81
    5 Πu 751 730 0.972 67 82
NH3 Ammonia 1 A1 3512 3337 0.950 68 83
    2 A1 1037 950 0.917 68 84
    3 E 3661 3444 0.941 68 85
    4 E 1670 1627 0.974 68 86
H2CO Formaldehyde 1 A1 2975 2782 0.935 69 87
    2 A1 1760 1746 0.992 69 88
    3 A1 1543 1500 0.972 69 89
    4 B1 1200 1167 0.972 69 90
    5 B2 3053 2843 0.931 69 91
    6 B2 1272 1249 0.982 69 92
BF3 Borane, trifluoro- 1 A1' 889 888 0.999 70 93
    2 A2" 692 691 0.999 70 94
    3 E' 1463 1449 0.990 70 95
    4 E' 477 480 1.005 70 96
CH4 Methane 1 A1 3072 2917 0.950 71 97
    2 E 1585 1534 0.968 71 98
    3 T2 3210 3019 0.940 71 99
    4 T2 1350 1306 0.967 71 100
C2H4 Ethylene 1 Ag 3193 3026 0.948 72 101
    2 Ag 1680 1623 0.966 72 102
    3 Ag 1381 1342 0.972 72 103
    4 Au 1073 1023 0.954 72 104
    5 B1u 3177 2989 0.941 72 105
    6 B1u 1481 1444 0.974 72 106
    7 B2g 964 940 0.975 72 107
    8 B2u 3294 3105 0.943 72 108
    9 B2u 828 826 0.998 72 109
    10 B3g 3268 3086 0.944 72 110
    11 B3g 1249 1217 0.974 72 111
    12 B3u 980 949 0.969 72 112
C2H6 Ethane 1 A1g 3078 2954 0.960 73 113
    2 A1g 1428 1388 0.972 73 114
    3 A1g 1027 995 0.969 73 115
    4 A1u 313 289 0.923 73 116
    5 A2u 3080 2896 0.940 73 117
    6 A2u 1412 1379 0.977 73 118
    7 Eg 3154 2969 0.941 73 119
    8 Eg 1522 1468 0.964 73 120
    9 Eg 1229 1190 0.968 73 121
    10 Eu 3176 2985 0.940 73 122
    11 Eu 1522 1469 0.965 73 123
    12 Eu 826 822 0.995 73 124
C3H5 Allyl radical 1 A1 3316 3114 0.939 74 125
    2 A1 3209 3048 0.950 74 126
    4 A1 1551 1488 0.959 74 127
    5 A1 1314 1245 0.947 74 128
    6 A1 1070 1066 0.996 74 129
    7 A1 434 427 0.984 74 130
    9 A2 599 549 0.916 74 131
    10 B1 1080 968 0.897 74 132
    11 B1 877 802 0.914 74 133
    12 B1 563 518 0.920 74 134
    13 B2 3314 3105 0.937 74 135
    14 B2 3199 3016 0.943 74 136
    15 B2 1512 1463 0.967 74 137
    16 B2 1429 1389 0.972 74 138
    17 B2 1133 1182 1.043 74 139

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 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