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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCD/6-31G(2df,p)
Scale factor How many Source
Molecules Vibrations
0.947 ± 0.018 32 169 cccbdb
Jump to histogram
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 1425 1405 0.986 2 2
Li2 Lithium diatomic 1 Σg 347 351 1.014 3 3
Na2 Sodium diatomic 1 Σg 152 159 1.046 4 4
CH Methylidyne 1 Σ 3201 3145 0.982 5 5
NH Imidogen 1 Σ 3387 3314 0.978 6 6
N2 Nitrogen diatomic 1 Σg 2438 2359 0.968 7 7
PH phosphorus monohydride 1 Σ 2429 2415 0.994 8 8
OH Hydroxyl radical 1 Σ 3809 3738 0.981 9 9
CO Carbon monoxide 1 Σ 2253 2170 0.963 10 10
SO Sulfur monoxide 1 Σ 1204 1151 0.956 11 11
    1 Σ 1154 1069 0.926 11 12
HF Hydrogen fluoride 1 Σ 4242 4138 0.976 12 13
F2 Fluorine diatomic 1 Σg 1043 917 0.879 13 14
HCl Hydrogen chloride 1 Σ 3043 2991 0.983 14 15
AlCl Aluminum monochloride 1 Σ 488 482 0.988 15 16
BeH2 beryllium dihydride 2 Σu 2304 2159 0.937 16 17
    3 Πu 737 698 0.947 16 18
H2O Water 1 A1 2432 3657 1.504 17 19
    2 A1 1812 1595 0.880 17 20
    3 B2 2563 3756 1.466 17 21
CO2 Carbon dioxide 1 Σg 1418 1333 0.940 18 22
    2 Σu 2490 2349 0.943 18 23
    3 Πu 716 667 0.932 18 24
SO2 Sulfur dioxide 1 A1 1240 1151 0.928 19 25
    2 A1 542 518 0.955 19 26
    3 B2 1463 1362 0.931 19 27
C2H2 Acetylene 1 Σg 3587 3374 0.941 20 28
    2 Σg 2078 1974 0.950 20 29
    3 Σu 3485 3289 0.944 20 30
    4 Πg 566 612 1.082 20 31
    5 Πu 795 730 0.918 20 32
NH3 Ammonia 1 A1 3533 3337 0.944 21 33
    2 A1 1148 950 0.828 21 34
    3 E 3664 3444 0.940 21 35
    4 E 1720 1627 0.946 21 36
H2CO Formaldehyde 1 A1 2989 2782 0.931 22 37
    2 A1 1864 1746 0.937 22 38
    3 A1 1576 1500 0.952 22 39
    4 B1 1220 1167 0.956 22 40
    5 B2 3058 2843 0.930 22 41
    6 B2 1302 1249 0.959 22 42
BF3 Borane, trifluoro- 1 A1' 920 888 0.965 23 43
    2 A2" 725 691 0.953 23 44
    3 E' 1534 1449 0.945 23 45
    4 E' 503 480 0.955 23 46
AlF3 Aluminum trifluoride 1 A1' 723 690 0.955 24 47
    2 A2" 311 297 0.954 24 48
    3 E' 1005 935 0.931 24 49
    4 E' 248 263 1.062 24 50
CH4 Methane 1 A1 3092 2917 0.943 25 51
    2 E 1597 1534 0.960 25 52
    3 T2 3222 3019 0.937 25 53
    4 T2 1377 1306 0.948 25 54
C2H4 Ethylene 1 Ag 3215 3026 0.941 26 55
    2 Ag 1716 1623 0.946 26 56
    3 Ag 1401 1342 0.958 26 57
    4 Au 1077 1023 0.949 26 58
    5 B1u 3196 2989 0.935 26 59
    6 B1u 1497 1444 0.965 26 60
    7 B2g 980 940 0.959 26 61
    8 B2u 3303 3105 0.940 26 62
    9 B2u 834 826 0.990 26 63
    10 B3g 3279 3086 0.941 26 64
    11 B3g 1258 1217 0.967 26 65
    12 B3u 997 949 0.952 26 66
C3H2N2 Malononitrile 1 A1 3124 2935 0.940 27 67
    2 A1 2403 2275 0.947 27 68
    3 A1 1483 1395 0.940 27 69
    4 A1 915 890 0.973 27 70
    5 A1 589 582 0.988 27 71
    6 A1 149 167 1.121 27 72
    7 A2 1270 1220 0.961 27 73
    8 A2 376 367 0.975 27 74
    9 B1 3173 2968 0.935 27 75
    10 B1 961 933 0.971 27 76
    11 B1 347 337 0.971 27 77
    12 B2 2402 2275 0.947 27 78
    13 B2 1375 1318 0.958 27 79
    14 B2 1008 982 0.974 27 80
    15 B2 376 366 0.974 27 81
C2H6 Ethane 1 A1g 3099 2954 0.953 28 82
    2 A1g 1461 1388 0.950 28 83
    3 A1g 1029 995 0.967 28 84
    4 A1u 314 289 0.922 28 85
    5 A2u 3100 2896 0.934 28 86
    6 A2u 1439 1379 0.958 28 87
    7 Eg 3167 2969 0.937 28 88
    8 Eg 1539 1468 0.954 28 89
    9 Eg 1246 1190 0.955 28 90
    10 Eu 3189 2985 0.936 28 91
    11 Eu 1543 1469 0.952 28 92
    12 Eu 834 822 0.986 28 93
C3H5 Allyl radical 1 A1 3320 3114 0.938 29 94
    2 A1 3223 3048 0.946 29 95
    4 A1 1555 1488 0.957 29 96
    5 A1 1308 1245 0.952 29 97
    6 A1 1067 1066 0.999 29 98
    7 A1 431 427 0.991 29 99
    9 A2 592 549 0.928 29 100
    10 B1 1069 968 0.906 29 101
    11 B1 847 802 0.946 29 102
    12 B1 563 518 0.920 29 103
    13 B2 3317 3105 0.936 29 104
    14 B2 3213 3016 0.939 29 105
    15 B2 1518 1463 0.964 29 106
    16 B2 1437 1389 0.967 29 107
    17 B2 1157 1182 1.021 29 108
C3H6 Cyclopropane 1 A1' 3209 3038 0.947 30 109
    2 A1' 1555 1479 0.951 30 110
    3 A1' 1243 1188 0.955 30 111
    4 A1" 1184 1126 0.951 30 112
    5 A2' 1118 1070 0.957 30 113
    6 A2" 3303 3103 0.939 30 114
    7 A2" 866 854 0.986 30 115
    8 E' 3199 3025 0.946 30 116
    9 E' 1500 1438 0.959 30 117
    10 E' 1093 1029 0.941 30 118
    11 E' 925 866 0.936 30 119
    12 E" 3285 3082 0.938 30 120
    13 E" 1237 1188 0.961 30 121
    14 E" 751 739 0.984 30 122
CH2CHCH3 Propene 1 A' 3287 3090 0.940 31 123
    2 A' 3209 3013 0.939 31 124
    3 A' 3196 2991 0.936 31 125
    4 A' 3178 2954 0.929 31 126
    5 A' 3087 2871 0.930 31 127
    6 A' 1749 1650 0.943 31 128
    7 A' 1530 1470 0.961 31 129
    8 A' 1481 1420 0.959 31 130
    9 A' 1439 1378 0.957 31 131
    10 A' 1348 1297 0.962 31 132
    11 A' 1212 1171 0.966 31 133
    12 A' 958 963 1.005 31 134
    13 A' 945 920 0.974 31 135
    14 A' 424 428 1.009 31 136
    15 A" 3155 2954 0.936 31 137
    16 A" 1517 1443 0.951 31 138
    17 A" 1090 1045 0.959 31 139
    18 A" 1047 991 0.947 31 140
    19 A" 965 912 0.945 31 141
    20 A" 596 578 0.969 31 142
    21 A" 202 174 0.862 31 143
CH3CHClCH3 Propane, 2-chloro- 1 A' 3202 3005 0.939 32 144
    2 A' 3184 2955 0.928 32 145
    3 A' 3151 2927 0.929 32 146
    4 A' 3099 2878 0.929 32 147
    5 A' 1540 1472 0.956 32 148
    6 A' 1527 1454 0.952 32 149
    7 A' 1454 1390 0.956 32 150
    8 A' 1326 1270 0.958 32 151
    9 A' 1213 1163 0.959 32 152
    10 A' 1106 1065 0.963 32 153
    11 A' 927 888 0.958 32 154
    12 A' 669 633 0.946 32 155
    13 A' 427 418 0.979 32 156
    14 A' 342 336 0.984 32 157
    15 A' 279 253 0.908 32 158
    16 A" 3198 2997 0.937 32 159
    17 A" 3178 2985 0.939 32 160
    18 A" 3096 2947 0.952 32 161
    19 A" 1519 1472 0.969 32 162
    20 A" 1515 1454 0.960 32 163
    21 A" 1441 1377 0.956 32 164
    22 A" 1388 1334 0.961 32 165
    23 A" 1176 1123 0.955 32 166
    24 A" 974 972 0.998 32 167
    25 A" 954 936 0.981 32 168
    26 A" 329 317 0.962 32 169
    27 A" 248 276 1.114 32 170

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.

40 140 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 120 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 100 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 80 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 40 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 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