return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty

Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2=FULL/TZVP
Scale factor How many Source
Molecules Vibrations
0.953 ± 0.030 25 149 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1435 1360 0.948 1 1
Li2 Lithium diatomic 1 Σg 339 346 1.022 2 2
Na2 Sodium diatomic 1 Σg 149 158 1.058 3 3
N2 Nitrogen diatomic 1 Σg 2196 2330 1.061 4 4
    1 Σg 1732 1733 1.001 4 5
OH Hydroxyl radical 1 Σ 3806 3570 0.938 5 6
BeO beryllium oxide 1 Σ 1369 1435 1.048 6 7
CO Carbon monoxide 1 Σ 2132 2143 1.005 7 8
    1 Σ 2510     7 9
HF Hydrogen fluoride 1 Σ 4160 3961 0.952 8 10
F2 Fluorine diatomic 1 Σg 980 894 0.913 9 11
HCl Hydrogen chloride 1 Σ 3063 2886 0.942 10 12
BeH2 beryllium dihydride 2 Σu 2324 2159 0.929 11 13
    3 Πu 767 698 0.910 11 14
CO2 Carbon dioxide 1 Σg 1343 1333 0.993 12 15
    2 Σu 2441 2349 0.962 12 16
    3 Πu 667 667 1.000 12 17
SO2 Sulfur dioxide 1 A1 1062 1151 1.085 13 18
    2 A1 479 518 1.081 13 19
    3 B2 1263 1362 1.078 13 20
C2H2 Acetylene 1 Σg 3559 3374 0.948 14 21
    2 Σg 1993 1974 0.991 14 22
    3 Σu 3470 3289 0.948 14 23
    4 Πg 347 612 1.764 14 24
    5 Πu 743 730 0.983 14 25
NH3 Ammonia 1 A1 3531 3337 0.945 15 26
    2 A1 1074 950 0.885 15 27
    3 E 3684 3444 0.935 15 28
    4 E 1666 1627 0.977 15 29
H2CO Formaldehyde 1 A1 2991 2782 0.930 16 30
    2 A1 1770 1746 0.986 16 31
    3 A1 1581 1500 0.949 16 32
    4 B1 1222 1167 0.955 16 33
    5 B2 3066 2843 0.927 16 34
    6 B2 1299 1249 0.962 16 35
BF3 Borane, trifluoro- 1 A1' 897 888 0.990 17 36
    2 A2" 702 691 0.984 17 37
    3 E' 1484 1449 0.977 17 38
    4 E' 477 480 1.007 17 39
AlF3 Aluminum trifluoride 1 A1' 678 690 1.018 18 40
    2 A2" 301 297 0.987 18 41
    3 E' 942 935 0.993 18 42
    4 E' 243 263 1.082 18 43
CH4 Methane 1 A1 3087 2917 0.945 19 44
    2 E 1573 1534 0.975 19 45
    3 T2 3225 3019 0.936 19 46
    4 T2 1374 1306 0.950 19 47
H2SO4 Sulfuric acid 1 A 3793 3563 0.939 20 48
    2 A 1201 1216 1.013 20 49
    3 A 1151 1136 0.986 20 50
    4 A 798 831 1.042 20 51
    5 A 516 548 1.062 20 52
    6 A 424 422 0.993 20 53
    7 A 372 379 1.018 20 54
    8 A 252 224 0.888 20 55
    9 B 3789 3567 0.941 20 56
    10 B 1463 1452 0.993 20 57
    11 B 1162 1157 0.995 20 58
    12 B 848 882 1.040 20 59
    13 B 530 558 1.053 20 60
    14 B 480 506 1.054 20 61
    15 B 315 288 0.912 20 62
C2H6 Ethane 1 A1g 3090 2954 0.956 21 63
    2 A1g 1458 1388 0.952 21 64
    3 A1g 1031 995 0.965 21 65
    4 A1u 332 289 0.870 21 66
    5 A2u 3090 2896 0.937 21 67
    6 A2u 1432 1379 0.963 21 68
    7 Eg 3165 2969 0.938 21 69
    8 Eg 1523 1468 0.964 21 70
    9 Eg 1247 1190 0.954 21 71
    10 Eu 3187 2985 0.937 21 72
    11 Eu 1525 1469 0.963 21 73
    12 Eu 837 822 0.982 21 74
C3H5 Allyl radical 1 A1 3328 3114 0.936 22 75
    2 A1 3221 3048 0.946 22 76
    4 A1 1566 1488 0.950 22 77
    5 A1 1319 1245 0.944 22 78
    6 A1 1072 1066 0.995 22 79
    7 A1 440 427 0.971 22 80
    9 A2 559 549 0.982 22 81
    10 B1 1007 968 0.961 22 82
    11 B1 688 802 1.165 22 83
    12 B1 517 518 1.002 22 84
    13 B2 3326 3105 0.934 22 85
    14 B2 3213 3016 0.939 22 86
    15 B2 1527 1463 0.958 22 87
    16 B2 1440 1389 0.965 22 88
    17 B2 1145 1182 1.032 22 89
C3H6 Cyclopropane 1 A1' 3203 3038 0.948 23 90
    2 A1' 1549 1479 0.955 23 91
    3 A1' 1238 1188 0.959 23 92
    4 A1" 1195 1126 0.942 23 93
    5 A2' 1117 1070 0.958 23 94
    6 A2" 3307 3103 0.938 23 95
    7 A2" 882 854 0.968 23 96
    8 E' 3195 3025 0.947 23 97
    9 E' 1499 1438 0.959 23 98
    10 E' 1101 1029 0.935 23 99
    11 E' 908 866 0.954 23 100
    12 E" 3288 3082 0.937 23 101
    13 E" 1240 1188 0.958 23 102
    14 E" 772 739 0.957 23 103
CH2CHCH3 Propene 1 A' 3291 3090 0.939 24 104
    2 A' 3200 3013 0.941 24 105
    3 A' 3190 2991 0.938 24 106
    4 A' 3173 2954 0.931 24 107
    5 A' 3077 2871 0.933 24 108
    6 A' 1713 1650 0.963 24 109
    7 A' 1522 1470 0.966 24 110
    8 A' 1476 1420 0.962 24 111
    9 A' 1433 1378 0.961 24 112
    10 A' 1339 1297 0.969 24 113
    11 A' 1207 1171 0.970 24 114
    12 A' 959 963 1.005 24 115
    13 A' 944 920 0.975 24 116
    14 A' 429 428 0.997 24 117
    15 A" 3153 2954 0.937 24 118
    16 A" 1491 1443 0.968 24 119
    17 A" 1079 1045 0.968 24 120
    18 A" 1015 991 0.976 24 121
    19 A" 843 912 1.082 24 122
    20 A" 564 578 1.025 24 123
    21 A" 198 174 0.879 24 124
CH3CHClCH3 Propane, 2-chloro- 1 A' 3195 3005 0.940 25 125
    2 A' 3179 2955 0.930 25 126
    3 A' 3145 2927 0.931 25 127
    4 A' 3086 2878 0.932 25 128
    5 A' 1524 1472 0.966 25 129
    6 A' 1518 1454 0.958 25 130
    7 A' 1452 1390 0.957 25 131
    8 A' 1336 1270 0.951 25 132
    9 A' 1218 1163 0.955 25 133
    10 A' 1109 1065 0.960 25 134
    11 A' 931 888 0.954 25 135
    12 A' 670 633 0.945 25 136
    13 A' 432 418 0.969 25 137
    14 A' 348 336 0.967 25 138
    15 A' 297 253 0.852 25 139
    16 A" 3192 2997 0.939 25 140
    17 A" 3172 2985 0.941 25 141
    18 A" 3083 2947 0.956 25 142
    19 A" 1503 1472 0.979 25 143
    20 A" 1502 1454 0.968 25 144
    21 A" 1434 1377 0.961 25 145
    22 A" 1377 1334 0.969 25 146
    23 A" 1179 1123 0.953 25 147
    24 A" 976 972 0.996 25 148
    25 A" 960 936 0.975 25 149
    26 A" 334 317 0.950 25 150
    27 A" 253 276 1.090 25 151

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.

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