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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 4 A1 1555 1488 0.957 12 101
    5 A1 1308 1245 0.952 12 102
    6 A1 1067 1066 0.999 12 103
    7 A1 431 427 0.991 12 104
    9 A2 592 549 0.928 12 105
    10 B1 1069 968 0.906 12 106
    11 B1 847 802 0.946 12 107
    12 B1 563 518 0.920 12 108
    13 B2 3317 3105 0.936 12 109
    14 B2 3213 3016 0.939 12 110
    15 B2 1518 1463 0.964 12 111
    16 B2 1437 1389 0.967 12 112
    17 B2 1157 1182 1.021 12 113
CH Methylidyne 1 Σ 3201 3145 0.982 13 114
OH Hydroxyl radical 1 Σ 3809 3738 0.981 14 115
SO2 Sulfur dioxide 1 A1 1240 1151 0.928 15 116
    2 A1 542 518 0.955 15 117
    3 B2 1463 1362 0.931 15 118
LiH Lithium Hydride 1 Σ 1425 1405 0.986 16 119
HCl Hydrogen chloride 1 Σ 3043 2991 0.983 17 120
HF Hydrogen fluoride 1 Σ 4242 4138 0.976 18 121
N2 Nitrogen diatomic 1 Σg 2433 2359 0.970 19 122
H2O Water 1 A1 3904 3657 0.937 20 123
    2 A1 1717 1595 0.929 20 124
    3 B2 4015 3756 0.936 20 125
F2 Fluorine diatomic 1 Σg 1043 917 0.879 21 126
BeH2 beryllium dihydride 2 Σu 2304 2159 0.937 22 127
    3 Πu 737 698 0.947 22 128
AlCl Aluminum monochloride 1 Σ 488 482 0.988 23 129
NH Imidogen 1 Σ 3387 3314 0.978 24 130
SO Sulfur monoxide 1 Σ 1204 1151 0.956 25 131
    1 Σ 1154 1069 0.926 25 132
PH phosphorus monohydride 1 Σ 2429 2415 0.994 26 133
Li2 Lithium diatomic 1 Σg 347 351 1.014 27 134
Na2 Sodium diatomic 1 Σg 152 159 1.046 28 135
NH3 Ammonia 4 E 1720 1627 0.946 29 136
    3 E 3664 3444 0.940 29 137
    2 A1 1148 950 0.828 29 138
    1 A1 3533 3337 0.944 29 139
BF3 Borane, trifluoro- 4 E' 503 480 0.955 30 140
    3 E' 1534 1449 0.945 30 141
    2 A2" 725 691 0.953 30 142
    1 A1' 920 888 0.965 30 143
C3H5 Allyl radical 2 A1 3223 3048 0.946 31 144
    1 A1 3320 3114 0.938 31 145
CH2CHCH3 Propene 21 A" 202 174 0.862 32 146
    20 A" 596 578 0.969 32 147
    19 A" 965 912 0.945 32 148
    18 A" 1047 991 0.947 32 149
    17 A" 1090 1045 0.959 32 150
    16 A" 1517 1443 0.951 32 151
    15 A" 3155 2954 0.936 32 152
    14 A' 424 428 1.009 32 153
    13 A' 945 920 0.974 32 154
    12 A' 958 963 1.005 32 155
    11 A' 1212 1171 0.966 32 156
    10 A' 1348 1297 0.962 32 157
    9 A' 1439 1378 0.957 32 158
    8 A' 1481 1420 0.959 32 159
    7 A' 1530 1470 0.961 32 160
    6 A' 1749 1650 0.943 32 161
    5 A' 3087 2871 0.930 32 162
    4 A' 3178 2954 0.929 32 163
    3 A' 3196 2991 0.936 32 164
    2 A' 3209 3013 0.939 32 165
    1 A' 3287 3090 0.940 32 166
AlF3 Aluminum trifluoride 4 E' 248 263 1.062 33 167
    3 E' 1005 935 0.931 33 168
    2 A2" 311 297 0.954 33 169
    1 A1' 723 690 0.955 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