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

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