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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/6-311G**

Scale factor How many Source
Molecules Vibrations
0.955 ± 0.017 32 169 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2961 2782 0.939 1 1
    2 A1 1852 1746 0.943 1 2
    3 A1 1577 1500 0.951 1 3
    4 B1 1215 1167 0.961 1 4
    5 B2 3028 2843 0.939 1 5
    6 B2 1300 1249 0.961 1 6
CH4 Methane 1 A1 3056 2917 0.955 2 7
    2 E 1576 1534 0.973 2 8
    3 T2 3180 3019 0.949 2 9
    4 T2 1370 1306 0.954 2 10
C2H6 Ethane 1 A1g 3065 2896 0.945 3 11
    2 A1g 1460 1388 0.951 3 12
    3 A1g 1029 995 0.967 3 13
    4 A1u 326 289 0.886 3 14
    5 A2u 3063 2915 0.952 3 15
    6 A2u 1431 1370 0.958 3 16
    7 Eg 3127 2969 0.950 3 17
    8 Eg 1525 1468 0.963 3 18
    9 Eg 1246 1190 0.955 3 19
    10 Eu 3149 2974 0.944 3 20
    11 Eu 1529 1460 0.955 3 21
    12 Eu 834 822 0.985 3 22
C2H4 Ethylene 1 Ag 3180 3026 0.952 4 23
    2 Ag 1705 1623 0.952 4 24
    3 Ag 1389 1342 0.967 4 25
    4 Au 1059 1023 0.966 4 26
    5 B1u 3161 2989 0.946 4 27
    6 B1u 1489 1444 0.969 4 28
    7 B2g 932 940 1.009 4 29
    8 B2u 3269 3105 0.950 4 30
    9 B2u 832 826 0.992 4 31
    10 B3g 3243 3086 0.952 4 32
    11 B3g 1243 1217 0.979 4 33
    12 B3u 974 949 0.975 4 34
C2H2 Acetylene 1 Σg 3544 3374 0.952 5 35
    2 Σg 2049 1974 0.964 5 36
    3 Σu 3443 3289 0.955 5 37
    4 Πg 603 612 1.015 5 38
    5 Πu 785 730 0.930 5 39
C3H6 Cyclopropane 1 A1' 3177 3038 0.956 6 40
    2 A1' 1558 1479 0.949 6 41
    3 A1' 1240 1188 0.958 6 42
    4 A1" 1183 1126 0.951 6 43
    5 A2' 1116 1070 0.959 6 44
    6 A2" 3271 3103 0.949 6 45
    7 A2" 873 854 0.978 6 46
    8 E' 3166 3025 0.955 6 47
    9 E' 1499 1438 0.959 6 48
    10 E' 1103 1029 0.933 6 49
    11 E' 915 866 0.946 6 50
    12 E" 3251 3082 0.948 6 51
    13 E" 1240 1188 0.958 6 52
    14 E" 763 739 0.968 6 53
CH3CHClCH3 Propane, 2-chloro- 1 A' 3165 3005 0.950 7 54
    2 A' 3149 2955 0.938 7 55
    3 A' 3122 2927 0.937 7 56
    4 A' 3067 2878 0.938 7 57
    5 A' 1526 1472 0.964 7 58
    6 A' 1519 1454 0.957 7 59
    7 A' 1455 1390 0.955 7 60
    8 A' 1352 1270 0.940 7 61
    9 A' 1216 1163 0.956 7 62
    10 A' 1116 1065 0.954 7 63
    11 A' 932 888 0.953 7 64
    12 A' 676 633 0.936 7 65
    13 A' 432 418 0.969 7 66
    14 A' 347 336 0.968 7 67
    15 A' 290 253 0.873 7 68
    16 A" 3160 2997 0.948 7 69
    17 A" 3141 2985 0.950 7 70
    18 A" 3063 2947 0.962 7 71
    19 A" 1508 1472 0.976 7 72
    20 A" 1506 1454 0.965 7 73
    21 A" 1443 1377 0.954 7 74
    22 A" 1382 1334 0.965 7 75
    23 A" 1178 1123 0.953 7 76
    24 A" 977 972 0.994 7 77
    25 A" 957 936 0.978 7 78
    26 A" 335 317 0.947 7 79
    27 A" 253 276 1.093 7 80
C3H2N2 Malononitrile 1 A1 3103 2935 0.946 8 81
    2 A1 2382 2275 0.955 8 82
    3 A1 1485 1395 0.939 8 83
    4 A1 915 890 0.973 8 84
    5 A1 588 582 0.990 8 85
    6 A1 148 167 1.127 8 86
    7 A2 1268 1220 0.962 8 87
    8 A2 368 367 0.999 8 88
    9 B1 3150 2968 0.942 8 89
    10 B1 958 933 0.973 8 90
    11 B1 340 337 0.992 8 91
    12 B2 2384 2275 0.954 8 92
    13 B2 1374 1318 0.960 8 93
    14 B2 1006 982 0.976 8 94
    15 B2 371 366 0.987 8 95
CO Carbon monoxide 1 Σ 2267 2170 0.957 9 96
H2 Hydrogen diatomic 1 Σg 4436 4401 0.992 10 97
C3H5 Allyl radical 1 A1 3286 3114 0.948 11 98
    2 A1 3189 3048 0.956 11 99
    4 A1 1550 1488 0.960 11 100
    5 A1 1299 1245 0.959 11 101
    6 A1 1057 1066 1.009 11 102
    7 A1 433 427 0.985 11 103
    9 A2 575 549 0.954 11 104
    10 B1 1032 968 0.938 11 105
    11 B1 797 802 1.006 11 106
    12 B1 544 518 0.952 11 107
    13 B2 3283 3105 0.946 11 108
    14 B2 3178 3016 0.949 11 109
    15 B2 1515 1463 0.965 11 110
    16 B2 1428 1389 0.973 11 111
    17 B2 1144 1182 1.033 11 112
CH Methylidyne 1 Σ 3159 3145 0.995 12 113
OH Hydroxyl radical 1 Σ 3820 3738 0.978 13 114
SO2 Sulfur dioxide 1 A1 1218 1151 0.945 14 115
    2 A1 537 518 0.964 14 116
    3 B2 1428 1362 0.954 14 117
LiH Lithium Hydride 1 Σ 1418 1405 0.991 15 118
HCl Hydrogen chloride 1 Σ 3060 2991 0.977 16 119
HF Hydrogen fluoride 1 Σ 4277 4138 0.968 17 120
NH3 Ammonia 1 A1 3516 3337 0.949 18 121
    2 A1 1145 950 0.829 18 122
    3 E 3645 3444 0.945 18 123
    4 E 1687 1627 0.964 18 124
N2 Nitrogen diatomic 1 Σg 2435 2359 0.969 19 125
F2 Fluorine diatomic 1 Σg 935 917 0.980 20 126
BeH2 beryllium dihydride 2 Σu 2264 2159 0.954 21 127
    3 Πu 693 698 1.008 21 128
AlCl Aluminum monochloride 1 Σ 493 482 0.977 22 129
NH Imidogen 1 Σ 3361 3314 0.986 23 130
SO Sulfur monoxide 1 Σ 1178 1151 0.977 24 131
    1 Σ 1119 1069 0.955 24 132
PH phosphorus monohydride 1 Σ 2426 2415 0.996 25 133
Li2 Lithium diatomic 1 Σg 350 351 1.003 26 134
Na2 Sodium diatomic 1 Σg 156 159 1.022 27 135
H2O Water 3 B2 4015 3756 0.936 28 136
    2 A1 1693 1595 0.942 28 137
    1 A1 3922 3657 0.933 28 138
BF3 Borane, trifluoro- 4 E' 491 480 0.977 29 139
    3 E' 1486 1449 0.975 29 140
    2 A2" 719 691 0.961 29 141
    1 A1' 897 888 0.990 29 142
CO2 Carbon dioxide 3 Πu 691 667 0.966 30 143
    2 Σu 2484 2349 0.946 30 144
    1 Σg 1415 1333 0.942 30 145
CH2CHCH3 Propene 21 A" 194 174 0.899 31 146
    20 A" 584 578 0.990 31 147
    19 A" 927 912 0.984 31 148
    18 A" 1025 991 0.967 31 149
    17 A" 1084 1045 0.964 31 150
    16 A" 1504 1443 0.959 31 151
    15 A" 3119 2954 0.947 31 152
    14 A' 425 428 1.008 31 153
    13 A' 941 920 0.977 31 154
    12 A' 955 963 1.008 31 155
    11 A' 1205 1171 0.972 31 156
    10 A' 1334 1297 0.973 31 157
    9 A' 1434 1378 0.961 31 158
    8 A' 1474 1420 0.963 31 159
    7 A' 1520 1470 0.967 31 160
    6 A' 1737 1650 0.950 31 161
    5 A' 3054 2871 0.940 31 162
    4 A' 3141 2954 0.941 31 163
    3 A' 3161 2991 0.946 31 164
    2 A' 3173 3013 0.950 31 165
    1 A' 3253 3090 0.950 31 166
AlF3 Aluminum trifluoride 4 E' 250 263 1.054 32 167
    3 E' 993 935 0.941 32 168
    2 A2" 307 297 0.968 32 169
    1 A1' 709 690 0.973 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