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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
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1435 1405 0.980 1 1
Li2 Lithium diatomic 1 Σg 339 351 1.037 2 2
Na2 Sodium diatomic 1 Σg 149 159 1.068 3 3
N2 Nitrogen diatomic 1 Σg 2196 2359 1.074 4 4
OH Hydroxyl radical 1 Σ 3806 3738 0.982 5 5
BeO beryllium oxide 1 Σ 1369 1457 1.064 6 6
CO Carbon monoxide 1 Σ 2132 2170 1.018 7 7
HF Hydrogen fluoride 1 Σ 4155 4138 0.996 8 8
F2 Fluorine diatomic 1 Σg 980 917 0.936 9 9
HCl Hydrogen chloride 1 Σ 3067 2991 0.975 10 10
BeH2 beryllium dihydride 2 Σu 2324 2159 0.929 11 11
    3 Πu 767 698 0.910 11 12
CO2 Carbon dioxide 1 Σg 1343 1333 0.993 12 13
    2 Σu 2441 2349 0.962 12 14
    3 Πu 667 667 1.000 12 15
SO2 Sulfur dioxide 1 A1 1062 1151 1.085 13 16
    2 A1 479 518 1.082 13 17
    3 B2 1263 1362 1.078 13 18
C2H2 Acetylene 1 Σg 3557 3374 0.949 14 19
    2 Σg 1993 1974 0.991 14 20
    3 Σu 3468 3289 0.948 14 21
    4 Πg 349 612 1.752 14 22
    5 Πu 744 730 0.981 14 23
NH3 Ammonia 1 A1 3531 3337 0.945 15 24
    2 A1 1074 950 0.885 15 25
    3 E 3684 3444 0.935 15 26
    4 E 1666 1627 0.977 15 27
H2CO Formaldehyde 1 A1 2991 2782 0.930 16 28
    2 A1 1770 1746 0.986 16 29
    3 A1 1581 1500 0.949 16 30
    4 B1 1222 1167 0.955 16 31
    5 B2 3066 2843 0.927 16 32
    6 B2 1299 1249 0.962 16 33
BF3 Borane, trifluoro- 1 A1' 897 888 0.990 17 34
    2 A2" 702 691 0.984 17 35
    3 E' 1484 1449 0.977 17 36
    4 E' 477 480 1.007 17 37
AlF3 Aluminum trifluoride 1 A1' 678 690 1.018 18 38
    2 A2" 301 297 0.987 18 39
    3 E' 942 935 0.993 18 40
    4 E' 243 263 1.082 18 41
CH4 Methane 1 A1 3086 2917 0.945 19 42
    2 E 1573 1534 0.975 19 43
    3 T2 3225 3019 0.936 19 44
    4 T2 1374 1306 0.950 19 45
H2SO4 Sulfuric acid 1 A 3793 3563 0.939 20 46
    2 A 1201 1216 1.013 20 47
    3 A 1151 1136 0.986 20 48
    4 A 798 831 1.042 20 49
    5 A 516 548 1.062 20 50
    6 A 424 422 0.993 20 51
    7 A 372 379 1.018 20 52
    8 A 252 224 0.888 20 53
    9 B 3789 3567 0.941 20 54
    10 B 1463 1452 0.993 20 55
    11 B 1162 1157 0.995 20 56
    12 B 848 882 1.040 20 57
    13 B 530 558 1.053 20 58
    14 B 480 506 1.054 20 59
    15 B 315 288 0.912 20 60
C2H6 Ethane 1 A1g 3091 2954 0.956 21 61
    2 A1g 1457 1388 0.952 21 62
    3 A1g 1030 995 0.966 21 63
    4 A1u 331 289 0.872 21 64
    5 A2u 3091 2896 0.937 21 65
    6 A2u 1432 1379 0.963 21 66
    7 Eg 3166 2969 0.938 21 67
    8 Eg 1523 1468 0.964 21 68
    9 Eg 1247 1190 0.954 21 69
    10 Eu 3188 2985 0.936 21 70
    11 Eu 1525 1469 0.963 21 71
    12 Eu 837 822 0.982 21 72
C3H5 Allyl radical 1 A1 3328 3114 0.936 22 73
    2 A1 3221 3048 0.946 22 74
    4 A1 1566 1488 0.950 22 75
    5 A1 1319 1245 0.944 22 76
    6 A1 1072 1066 0.995 22 77
    7 A1 440 427 0.971 22 78
    9 A2 559 549 0.982 22 79
    10 B1 1007 968 0.961 22 80
    11 B1 688 802 1.165 22 81
    12 B1 517 518 1.002 22 82
    13 B2 3326 3105 0.934 22 83
    14 B2 3213 3016 0.939 22 84
    15 B2 1527 1463 0.958 22 85
    16 B2 1440 1389 0.965 22 86
    17 B2 1145 1182 1.032 22 87
C3H6 Cyclopropane 1 A1' 3203 3038 0.948 23 88
    2 A1' 1549 1479 0.955 23 89
    3 A1' 1239 1188 0.959 23 90
    4 A1" 1195 1126 0.942 23 91
    5 A2' 1117 1070 0.958 23 92
    6 A2" 3307 3103 0.938 23 93
    7 A2" 882 854 0.968 23 94
    8 E' 3195 3025 0.947 23 95
    9 E' 1499 1438 0.959 23 96
    10 E' 1101 1029 0.935 23 97
    11 E' 908 866 0.953 23 98
    12 E" 3288 3082 0.937 23 99
    13 E" 1240 1188 0.958 23 100
    14 E" 772 739 0.958 23 101
CH2CHCH3 Propene 1 A' 3288 3090 0.940 24 102
    2 A' 3200 3013 0.942 24 103
    3 A' 3189 2991 0.938 24 104
    4 A' 3173 2954 0.931 24 105
    5 A' 3077 2871 0.933 24 106
    6 A' 1715 1650 0.962 24 107
    7 A' 1522 1470 0.966 24 108
    8 A' 1477 1420 0.962 24 109
    9 A' 1433 1378 0.961 24 110
    10 A' 1339 1297 0.968 24 111
    11 A' 1207 1171 0.970 24 112
    12 A' 958 963 1.005 24 113
    13 A' 943 920 0.976 24 114
    14 A' 429 428 0.999 24 115
    15 A" 3154 2954 0.937 24 116
    16 A" 1491 1443 0.968 24 117
    17 A" 1079 1045 0.968 24 118
    18 A" 1016 991 0.976 24 119
    19 A" 846 912 1.079 24 120
    20 A" 564 578 1.025 24 121
    21 A" 198 174 0.880 24 122
CH3CHClCH3 Propane, 2-chloro- 1 A' 3196 3005 0.940 25 123
    2 A' 3178 2955 0.930 25 124
    3 A' 3145 2927 0.931 25 125
    4 A' 3086 2878 0.933 25 126
    5 A' 1524 1472 0.966 25 127
    6 A' 1518 1454 0.958 25 128
    7 A' 1452 1390 0.957 25 129
    8 A' 1335 1270 0.951 25 130
    9 A' 1218 1163 0.955 25 131
    10 A' 1109 1065 0.961 25 132
    11 A' 930 888 0.954 25 133
    12 A' 669 633 0.947 25 134
    13 A' 431 418 0.969 25 135
    14 A' 347 336 0.967 25 136
    15 A' 297 253 0.852 25 137
    16 A" 3192 2997 0.939 25 138
    17 A" 3172 2985 0.941 25 139
    18 A" 3083 2947 0.956 25 140
    19 A" 1503 1472 0.979 25 141
    20 A" 1502 1454 0.968 25 142
    21 A" 1434 1377 0.961 25 143
    22 A" 1377 1334 0.969 25 144
    23 A" 1179 1123 0.953 25 145
    24 A" 976 972 0.996 25 146
    25 A" 960 936 0.975 25 147
    26 A" 334 317 0.950 25 148
    27 A" 253 276 1.090 25 149

How do we calculate the scaling factor? 2015 08 03 12:34

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 90 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 70 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 50 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 30 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 10 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