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Release 18October 2016
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 MP2/cc-pCVDZ

Scale factor How many Source
Molecules Vibrations
0.956 ± 0.039 58 182 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 1782 1746 0.980 1 2
    3 A1 1548 1500 0.969 1 3
    4 B1 1199 1167 0.973 1 4
    5 B2 3031 2843 0.938 1 5
    6 B2 1276 1249 0.979 1 6
CH4 Methane 1 A1 3078 2917 0.948 2 7
    2 E 1567 1534 0.979 2 8
    3 T2 3231 3019 0.934 2 9
    4 T2 1340 1306 0.975 2 10
C2H6 Ethane 1 A1g 3086 2954 0.957 3 11
    2 A1g 1432 1388 0.969 3 12
    3 A1g 1041 995 0.956 3 13
    4 A1u 334 289 0.865 3 14
    5 A2u 3084 2896 0.939 3 15
    6 A2u 1400 1379 0.985 3 16
    7 Eg 3170 2969 0.937 3 17
    8 Eg 1506 1468 0.975 3 18
    9 Eg 1225 1190 0.972 3 19
    10 Eu 3191 2985 0.935 3 20
    11 Eu 1506 1469 0.975 3 21
    12 Eu 825 822 0.997 3 22
C2H4 Ethylene 1 Ag 3203 3026 0.945 4 23
    2 Ag 1687 1623 0.962 4 24
    3 Ag 1376 1342 0.975 4 25
    4 Au 1067 1023 0.959 4 26
    5 B1u 3184 2989 0.939 4 27
    6 B1u 1469 1444 0.983 4 28
    7 B2g 937 940 1.003 4 29
    8 B2u 3309 3105 0.938 4 30
    9 B2u 827 826 0.999 4 31
    10 B3g 3283 3086 0.940 4 32
    11 B3g 1238 1217 0.983 4 33
    12 B3u 974 949 0.975 4 34
C2H2 Acetylene 1 Σg 3536 3374 0.954 5 35
    2 Σg 1962 1974 1.006 5 36
    3 Σu 3452 3289 0.953 5 37
    4 Πg 564 612 1.084 5 38
    5 Πu 750 730 0.973 5 39
CH3Cl Methyl chloride 1 A1 3114 2966 0.952 6 40
    2 A1 1393 1355 0.973 6 41
    3 A1 777 732 0.942 6 42
    4 E 3237 3042 0.940 6 43
    5 E 1488 1455 0.977 6 44
    6 E 1040 1015 0.976 6 45
HCN Hydrogen cyanide 1 Σ 3482 3312 0.951 7 46
    2 Σ 2010 2089 1.039 7 47
    3 Π 723 712 0.985 7 48
CS2 Carbon disulfide 1 Σg 675 658 0.975 8 49
    2 Σu 1623 1535 0.946 8 50
    3 Πu 397 397 1.001 8 51
C2H4O Ethylene oxide 1 A1 3153 3006 0.953 9 52
    2 A1 1553 1467 0.945 9 53
    3 A1 1317 1267 0.962 9 54
    4 A1 1157 1146 0.990 9 55
    5 A1 910 857 0.941 9 56
    6 A2 3245 3063 0.944 9 57
    7 A2 1178 1050 0.892 9 58
    8 A2 1046 1020 0.975 9 59
    9 B1 3260 3065 0.940 9 60
    10 B1 1171 1146 0.979 9 61
    11 B1 824 797 0.967 9 62
    12 B2 3143 3006 0.956 9 63
    13 B2 1507 1459 0.968 9 64
    14 B2 1146 1159 1.012 9 65
    15 B2 860 824 0.958 9 66
CO2 Carbon dioxide 1 Σg 1328 1333 1.004 10 67
    2 Σu 2437 2349 0.964 10 68
    3 Πu 648 667 1.030 10 69
CH2CCH2 allene 1 A1 3183 3015 0.947 11 70
    2 A1 1481 1443 0.974 11 71
    3 A1 1094 1073 0.980 11 72
    4 B1 886 865 0.977 11 73
    5 B2 3184 3007 0.944 11 74
    6 B2 2045 1957 0.957 11 75
    7 B2 1427 1398 0.980 11 76
    8 E 3285 3086 0.939 11 77
    9 E 1015 999 0.984 11 78
    10 E 846 841 0.994 11 79
    11 E 357 355 0.994 11 80
CO Carbon monoxide 1 Σ 2114 2170 1.027 12 81
H2CS Thioformaldehyde 1 A1 3112 2971 0.955 13 82
    2 A1 1496 1456 0.973 13 83
    3 A1 1100 1059 0.963 13 84
    4 B1 1020 990 0.970 13 85
    5 B2 3216 3025 0.940 13 86
    6 B2 1011 991 0.980 13 87
MgO magnesium oxide 1 Σ 1068 785 0.735 14 88
CN Cyano radical 1 Σ 2844 2069 0.727 15 89
CF2 Difluoromethylene 1 A1 1262 1225 0.971 16 90
    2 A1 671 667 0.994 16 91
    3 B2 1169 1114 0.953 16 92
OH Hydroxyl radical 1 Σ 3789 3738 0.986 17 93
SO2 Sulfur dioxide 1 A1 1052 1151 1.095 18 94
    2 A1 485 518 1.067 18 95
    3 B2 1263 1362 1.078 18 96
LiCl lithium chloride 1 Σ 620 643 1.037 19 97
LiH Lithium Hydride 1 Σ 1407 1405 0.999 20 98
BF3 Borane, trifluoro- 1 A1' 868 888 1.023 21 99
    2 A2" 711 691 0.971 21 100
    3 E' 1467 1449 0.988 21 101
    4 E' 482 480 0.995 21 102
HCl Hydrogen chloride 1 Σ 3078 2991 0.972 22 103
NaCl Sodium Chloride 1 Σ 352 365 1.036 23 104
HF Hydrogen fluoride 1 Σ 4165 4138 0.994 24 105
NaF sodium fluoride 1 Σ 592 536 0.905 25 106
MgH2 magnesium dihydride 2 Σu 1644 1572 0.956 26 107
    3 Πu 451 440 0.976 26 108
H2O2 Hydrogen peroxide 1 A 3808 3599 0.945 27 109
    2 A 1442 1402 0.972 27 110
    3 A 921 877 0.953 27 111
    4 A 338 371 1.096 27 112
    5 B 3806 3608 0.948 27 113
    6 B 1306 1266 0.969 27 114
N2 Nitrogen diatomic 1 Σg 2172 2359 1.086 28 115
H2O Water 1 A1 3850 3657 0.950 29 116
    2 A1 1678 1595 0.951 29 117
    3 B2 3970 3756 0.946 29 118
F2 Fluorine diatomic 1 Σg 933 917 0.983 30 119
Cl2 Chlorine diatomic 1 Σg 552 560 1.014 31 120
H2S Hydrogen sulfide 1 A1 2790 2615 0.937 32 121
    2 A1 1216 1183 0.973 32 122
    3 B2 2814 2626 0.933 32 123
AlF3 Aluminum trifluoride 1 A1' 670 690 1.030 33 124
    2 A2" 294 297 1.010 33 125
    3 E' 943 935 0.991 33 126
    4 E' 235 263 1.117 33 127
AlH3 aluminum trihydride 1 A1' 1955 1900 0.972 34 128
    2 A2" 736 698 0.949 34 129
    3 E' 1959 1883 0.961 34 130
    4 E' 811 783 0.966 34 131
BeH2 beryllium dihydride 2 Σu 2274 2159 0.950 35 132
    3 Πu 738 698 0.945 35 133
LiF lithium fluoride 1 Σ 953 911 0.956 36 134
FNO Nitrosyl fluoride 1 A' 1876 1844 0.983 37 135
    2 A' 766 766 1.000 37 136
    3 A' 490 520 1.062 37 137
ClF Chlorine monofluoride 1 Σ 762 783 1.028 38 138
HOCl hypochlorous acid 1 A' 3783 3609 0.954 39 139
    2 A' 1246 1239 0.994 39 140
    3 A' 736 724 0.984 39 141
PH3 Phosphine 1 A1 2479 2323 0.937 40 142
    2 A1 1039 992 0.954 40 143
    3 E 2493 2328 0.934 40 144
    4 E 1164 1118 0.961 40 145
SiH4 Silane 1 A1 2282 2187 0.959 41 146
    2 E 1001 975 0.974 41 147
    3 T2 2291 2191 0.956 41 148
    4 T2 947 914 0.965 41 149
N2O Nitrous oxide 1 Σ 2259 2282 1.010 42 150
    2 Σ 1292 1298 1.005 42 151
    3 Π 577 596 1.033 42 152
SiO Silicon monoxide 1 Σ 1129 1242 1.100 43 153
C2 Carbon diatomic 1 Σg 1869 1855 0.992 44 154
P2 Phosphorus diatomic 1 Σg 711 781 1.099 45 155
P4 Phosphorus tetramer 1 A1 610 601 0.985 46 156
    2 E 354 361 1.018 46 157
    3 T2 453 467 1.031 46 158
BH3 boron trihydride 2 A2" 1174 1148 0.977 47 159
    3 E' 2738 2602 0.950 47 160
    4 E' 1231 1197 0.972 47 161
H2S2 Disulfane 1 A 2745 2556 0.931 48 162
    2 A 906 882 0.974 48 163
    3 A 528 515 0.974 48 164
    4 A 431 417 0.969 48 165
    5 B 2748 2559 0.931 48 166
    6 B 907 878 0.968 48 167
AlF Aluminum monofluoride 1 Σ 790 802 1.015 49 168
BeH beryllium monohydride 1 Σ 2090 2061 0.986 50 169
SiH Silylidyne 1 Σ 2081 2043 0.982 51 170
SO Sulfur monoxide 1 Σ 1075 1151 1.070 52 171
NF nitrogen fluoride 1 Σ 1174 1141 0.972 53 172
Li2 Lithium diatomic 1 Σg 339 351 1.038 54 173
S2 Sulfur diatomic 1 Σg 696 726 1.042 55 174
Na2 Sodium diatomic 1 Σg 155 159 1.029 56 175

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.

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