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Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.B.3.b. (XIII.C.2.)

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
H2CO Formaldehyde 1 A1 2989 2782 0.931 1 1
    2 A1 1864 1746 0.937 1 2
    3 A1 1576 1500 0.952 1 3
    4 B1 1220 1167 0.956 1 4
    5 B2 3058 2843 0.930 1 5
    6 B2 1302 1249 0.959 1 6
CH4 Methane 1 A1 3092 2917 0.943 2 7
    2 E 1597 1534 0.960 2 8
    3 T2 3222 3019 0.937 2 9
    4 T2 1377 1306 0.948 2 10
C2H6 Ethane 1 A1g 3099 2896 0.934 3 11
    2 A1g 1461 1388 0.950 3 12
    3 A1g 1029 995 0.967 3 13
    4 A1u 314 289 0.922 3 14
    5 A2u 3100 2915 0.940 3 15
    6 A2u 1439 1370 0.952 3 16
    7 Eg 3167 2969 0.937 3 17
    8 Eg 1539 1468 0.954 3 18
    9 Eg 1246 1190 0.955 3 19
    10 Eu 3189 2974 0.933 3 20
    11 Eu 1543 1460 0.946 3 21
    12 Eu 834 822 0.986 3 22
C2H4 Ethylene 1 Ag 3215 3026 0.941 4 23
    2 Ag 1716 1623 0.946 4 24
    3 Ag 1401 1342 0.958 4 25
    4 Au 1077 1023 0.949 4 26
    5 B1u 3196 2989 0.935 4 27
    6 B1u 1497 1444 0.965 4 28
    7 B2g 980 940 0.959 4 29
    8 B2u 3303 3105 0.940 4 30
    9 B2u 834 826 0.990 4 31
    10 B3g 3279 3086 0.941 4 32
    11 B3g 1258 1217 0.967 4 33
    12 B3u 997 949 0.952 4 34
C2H2 Acetylene 1 Σg 3587 3374 0.941 5 35
    2 Σg 2078 1974 0.950 5 36
    3 Σu 3485 3289 0.944 5 37
    4 Πg 566 612 1.082 5 38
    5 Πu 795 730 0.918 5 39
C3H6 Cyclopropane 1 A1' 3209 3038 0.947 6 40
    2 A1' 1555 1479 0.951 6 41
    3 A1' 1243 1188 0.955 6 42
    4 A1" 1184 1126 0.951 6 43
    5 A2' 1118 1070 0.957 6 44
    6 A2" 3303 3103 0.939 6 45
    7 A2" 866 854 0.986 6 46
    8 E' 3199 3025 0.946 6 47
    9 E' 1500 1438 0.959 6 48
    10 E' 1093 1029 0.941 6 49
    11 E' 925 866 0.936 6 50
    12 E" 3285 3082 0.938 6 51
    13 E" 1237 1188 0.961 6 52
    14 E" 751 739 0.984 6 53
CH3CHClCH3 Propane, 2-chloro- 1 A' 3202 3005 0.939 7 54
    2 A' 3184 2955 0.928 7 55
    3 A' 3151 2927 0.929 7 56
    4 A' 3099 2878 0.929 7 57
    5 A' 1540 1472 0.956 7 58
    6 A' 1527 1454 0.952 7 59
    7 A' 1454 1390 0.956 7 60
    8 A' 1326 1270 0.958 7 61
    9 A' 1213 1163 0.959 7 62
    10 A' 1106 1065 0.963 7 63
    11 A' 927 888 0.958 7 64
    12 A' 669 633 0.946 7 65
    13 A' 427 418 0.979 7 66
    14 A' 342 336 0.984 7 67
    15 A' 279 253 0.908 7 68
    16 A" 3198 2997 0.937 7 69
    17 A" 3178 2985 0.939 7 70
    18 A" 3096 2947 0.952 7 71
    19 A" 1519 1472 0.969 7 72
    20 A" 1515 1454 0.960 7 73
    21 A" 1441 1377 0.956 7 74
    22 A" 1388 1334 0.961 7 75
    23 A" 1176 1123 0.955 7 76
    24 A" 974 972 0.998 7 77
    25 A" 954 936 0.981 7 78
    26 A" 329 317 0.962 7 79
    27 A" 248 276 1.114 7 80
C3H2N2 Malononitrile 1 A1 3124 2935 0.940 8 81
    2 A1 2403 2275 0.947 8 82
    3 A1 1483 1395 0.940 8 83
    4 A1 915 890 0.973 8 84
    5 A1 589 582 0.988 8 85
    6 A1 149 167 1.121 8 86
    7 A2 1270 1220 0.961 8 87
    8 A2 376 367 0.975 8 88
    9 B1 3173 2968 0.935 8 89
    10 B1 961 933 0.971 8 90
    11 B1 347 337 0.971 8 91
    12 B2 2402 2275 0.947 8 92
    13 B2 1375 1318 0.958 8 93
    14 B2 1008 982 0.974 8 94
    15 B2 376 366 0.974 8 95
CO2 Carbon dioxide 1 Σg 1418 1333 0.940 9 96
    2 Σu 2490 2349 0.943 9 97
    3 Πu 716 667 0.932 9 98
CO Carbon monoxide 1 Σ 2253 2170 0.963 10 99
H2 Hydrogen diatomic 1 Σg 4519 4401 0.974 11 100
C3H5 Allyl radical 1 A1 3320 3114 0.938 12 101
    2 A1 3223 3048 0.946 12 102
    4 A1 1555 1488 0.957 12 103
    5 A1 1308 1245 0.952 12 104
    6 A1 1067 1066 0.999 12 105
    7 A1 431 427 0.991 12 106
    9 A2 592 549 0.928 12 107
    10 B1 1069 968 0.906 12 108
    11 B1 847 802 0.946 12 109
    12 B1 563 518 0.920 12 110
    13 B2 3317 3105 0.936 12 111
    14 B2 3213 3016 0.939 12 112
    15 B2 1518 1463 0.964 12 113
    16 B2 1437 1389 0.967 12 114
    17 B2 1157 1182 1.021 12 115
CH Methylidyne 1 Σ 3201 3145 0.982 13 116
OH Hydroxyl radical 1 Σ 3809 3738 0.981 14 117
LiH Lithium Hydride 1 Σ 1425 1405 0.986 15 118
BF3 Borane, trifluoro- 1 A1' 920 888 0.965 16 119
    2 A2" 725 691 0.953 16 120
    3 E' 1534 1449 0.945 16 121
    4 E' 503 480 0.955 16 122
HCl Hydrogen chloride 1 Σ 3043 2991 0.983 17 123
NH3 Ammonia 1 A1 3533 3337 0.944 18 124
    2 A1 1148 950 0.828 18 125
    3 E 3664 3444 0.940 18 126
    4 E 1720 1627 0.946 18 127
N2 Nitrogen diatomic 1 Σg 2433 2359 0.970 19 128
F2 Fluorine diatomic 1 Σg 1043 917 0.879 20 129
AlF3 Aluminum trifluoride 1 A1' 723 690 0.955 21 130
    2 A2" 311 297 0.954 21 131
    3 E' 1005 935 0.931 21 132
    4 E' 248 263 1.062 21 133
AlCl Aluminum monochloride 1 Σ 488 482 0.988 22 134
NH Imidogen 1 Σ 3387 3314 0.978 23 135
SO Sulfur monoxide 1 Σ 1154 1069 0.926 24 136
PH phosphorus monohydride 1 Σ 2429 2415 0.994 25 137
Li2 Lithium diatomic 1 Σg 347 351 1.014 26 138
Na2 Sodium diatomic 1 Σg 152 159 1.046 27 139
SO Sulfur monoxide 1 Σ 1204 1151 0.956 28 140
BeH2 beryllium dihydride 3 Πu 737 698 0.947 29 141
    2 Σu 2304 2159 0.937 29 142
H2O Water 3 B2 4015 3756 0.936 30 143
    2 A1 1717 1595 0.929 30 144
    1 A1 3904 3657 0.937 30 145
HF Hydrogen fluoride 1 Σ 4242 4138 0.976 31 146
SO2 Sulfur dioxide 3 B2 1463 1362 0.931 32 147
    2 A1 542 518 0.955 32 148
    1 A1 1240 1151 0.928 32 149
CH2CHCH3 Propene 21 A" 202 174 0.862 33 150
    20 A" 596 578 0.969 33 151
    19 A" 965 912 0.945 33 152
    18 A" 1047 991 0.947 33 153
    17 A" 1090 1045 0.959 33 154
    16 A" 1517 1443 0.951 33 155
    15 A" 3155 2954 0.936 33 156
    14 A' 424 428 1.009 33 157
    13 A' 945 920 0.974 33 158
    12 A' 958 963 1.005 33 159
    11 A' 1212 1171 0.966 33 160
    10 A' 1348 1297 0.962 33 161
    9 A' 1439 1378 0.957 33 162
    8 A' 1481 1420 0.959 33 163
    7 A' 1530 1470 0.961 33 164
    6 A' 1749 1650 0.943 33 165
    5 A' 3087 2871 0.930 33 166
    4 A' 3178 2954 0.929 33 167
    3 A' 3196 2991 0.936 33 168
    2 A' 3209 3013 0.939 33 169
    1 A' 3287 3090 0.940 33 170

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.

140
120
100
80
60
40
20
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