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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=FULL/cc-pCVDZ

Scale factor How many Source
Molecules Vibrations
0.955 ± 0.039 58 182 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2966 2782 0.938 1 1
    2 A1 1785 1746 0.978 1 2
    3 A1 1550 1500 0.968 1 3
    4 B1 1201 1167 0.972 1 4
    5 B2 3036 2843 0.936 1 5
    6 B2 1277 1249 0.978 1 6
CH4 Methane 1 A1 3083 2917 0.946 2 7
    2 E 1569 1534 0.978 2 8
    3 T2 3238 3019 0.932 2 9
    4 T2 1341 1306 0.974 2 10
C2H6 Ethane 1 A1g 3091 2954 0.956 3 11
    2 A1g 1433 1388 0.968 3 12
    3 A1g 1044 995 0.953 3 13
    4 A1u 335 289 0.864 3 14
    5 A2u 3089 2896 0.938 3 15
    6 A2u 1401 1379 0.984 3 16
    7 Eg 3176 2969 0.935 3 17
    8 Eg 1508 1468 0.974 3 18
    9 Eg 1226 1190 0.971 3 19
    10 Eu 3197 2985 0.934 3 20
    11 Eu 1508 1469 0.974 3 21
    12 Eu 826 822 0.995 3 22
C2H4 Ethylene 1 Ag 3208 3026 0.943 4 23
    2 Ag 1689 1623 0.961 4 24
    3 Ag 1378 1342 0.974 4 25
    4 Au 1068 1023 0.958 4 26
    5 B1u 3189 2989 0.937 4 27
    6 B1u 1470 1444 0.982 4 28
    7 B2g 939 940 1.001 4 29
    8 B2u 3314 3105 0.937 4 30
    9 B2u 828 826 0.997 4 31
    10 B3g 3288 3086 0.939 4 32
    11 B3g 1238 1217 0.983 4 33
    12 B3u 975 949 0.974 4 34
C2H2 Acetylene 1 Σg 3541 3374 0.953 5 35
    2 Σg 1965 1974 1.004 5 36
    3 Σu 3456 3289 0.952 5 37
    4 Πg 565 612 1.082 5 38
    5 Πu 751 730 0.971 5 39
CH3Cl Methyl chloride 1 A1 3119 2966 0.951 6 40
    2 A1 1394 1355 0.972 6 41
    3 A1 779 732 0.940 6 42
    4 E 3243 3042 0.938 6 43
    5 E 1490 1455 0.976 6 44
    6 E 1041 1015 0.975 6 45
HCN Hydrogen cyanide 1 Σ 3487 3312 0.950 7 46
    2 Σ 2013 2089 1.038 7 47
    3 Π 725 712 0.983 7 48
CS2 Carbon disulfide 1 Σg 677 658 0.972 8 49
    2 Σu 1628 1535 0.943 8 50
    3 Πu 402 397 0.988 8 51
C2H4O Ethylene oxide 1 A1 3158 3006 0.952 9 52
    2 A1 1555 1467 0.943 9 53
    3 A1 1319 1267 0.961 9 54
    4 A1 1158 1146 0.989 9 55
    5 A1 912 857 0.939 9 56
    6 A2 3250 3063 0.942 9 57
    7 A2 1178 1050 0.891 9 58
    8 A2 1048 1020 0.974 9 59
    9 B1 3265 3065 0.939 9 60
    10 B1 1173 1146 0.977 9 61
    11 B1 825 797 0.966 9 62
    12 B2 3148 3006 0.955 9 63
    13 B2 1509 1459 0.967 9 64
    14 B2 1147 1159 1.011 9 65
    15 B2 863 824 0.955 9 66
CO2 Carbon dioxide 1 Σg 1329 1333 1.003 10 67
    2 Σu 2441 2349 0.962 10 68
    3 Πu 649 667 1.028 10 69
CH2CCH2 allene 1 A1 3188 3015 0.946 11 70
    2 A1 1482 1443 0.974 11 71
    3 A1 1096 1073 0.979 11 72
    4 B1 887 865 0.976 11 73
    5 B2 3189 3007 0.943 11 74
    6 B2 2050 1957 0.955 11 75
    7 B2 1428 1398 0.979 11 76
    8 E 3290 3086 0.938 11 77
    9 E 1015 999 0.984 11 78
    10 E 847 841 0.993 11 79
    11 E 359 355 0.988 11 80
CO Carbon monoxide 1 Σ 2116 2170 1.025 12 81
H2CS Thioformaldehyde 1 A1 3116 2971 0.953 13 82
    2 A1 1497 1456 0.972 13 83
    3 A1 1103 1059 0.960 13 84
    4 B1 1023 990 0.968 13 85
    5 B2 3221 3025 0.939 13 86
    6 B2 1012 991 0.980 13 87
MgO magnesium oxide 1 Σ 1058 785 0.742 14 88
CN Cyano radical 1 Σ 2848 2069 0.726 15 89
CF2 Difluoromethylene 1 A1 1263 1225 0.970 16 90
    2 A1 672 667 0.993 16 91
    3 B2 1171 1114 0.952 16 92
OH Hydroxyl radical 1 Σ 3792 3738 0.986 17 93
SO2 Sulfur dioxide 1 A1 1053 1151 1.094 18 94
    2 A1 485 518 1.068 18 95
    3 B2 1264 1362 1.077 18 96
LiCl lithium chloride 1 Σ 621 643 1.035 19 97
LiH Lithium Hydride 1 Σ 1407 1405 0.999 20 98
BF3 Borane, trifluoro- 1 A1' 869 888 1.022 21 99
    2 A2" 713 691 0.970 21 100
    3 E' 1469 1449 0.986 21 101
    4 E' 483 480 0.993 21 102
HCl Hydrogen chloride 1 Σ 3082 2991 0.971 22 103
NaCl Sodium Chloride 1 Σ 353 365 1.032 23 104
HF Hydrogen fluoride 1 Σ 4167 4138 0.993 24 105
NaF sodium fluoride 1 Σ 584 536 0.917 25 106
MgH2 magnesium dihydride 2 Σu 1638 1572 0.960 26 107
    3 Πu 451 440 0.974 26 108
H2O2 Hydrogen peroxide 1 A 3811 3599 0.944 27 109
    2 A 1443 1402 0.971 27 110
    3 A 922 877 0.951 27 111
    4 A 339 371 1.093 27 112
    5 B 3809 3608 0.947 27 113
    6 B 1307 1266 0.968 27 114
N2 Nitrogen diatomic 1 Σg 2175 2359 1.084 28 115
H2O Water 1 A1 3853 3657 0.949 29 116
    2 A1 1679 1595 0.950 29 117
    3 B2 3973 3756 0.945 29 118
F2 Fluorine diatomic 1 Σg 933 917 0.982 30 119
Cl2 Chlorine diatomic 1 Σg 552 560 1.013 31 120
H2S Hydrogen sulfide 1 A1 2796 2615 0.935 32 121
    2 A1 1215 1183 0.973 32 122
    3 B2 2821 2626 0.931 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 0.992 33 126
    4 E' 235 263 1.117 33 127
AlH3 aluminum trihydride 1 A1' 1950 1900 0.974 34 128
    2 A2" 736 698 0.948 34 129
    3 E' 1954 1883 0.963 34 130
    4 E' 812 783 0.965 34 131
BeH2 beryllium dihydride 2 Σu 2274 2159 0.949 35 132
    3 Πu 740 698 0.944 35 133
LiF lithium fluoride 1 Σ 954 911 0.954 36 134
FNO Nitrosyl fluoride 1 A' 1879 1844 0.981 37 135
    2 A' 767 766 0.999 37 136
    3 A' 490 520 1.062 37 137
ClF Chlorine monofluoride 1 Σ 764 783 1.026 38 138
HOCl hypochlorous acid 1 A' 3787 3609 0.953 39 139
    2 A' 1248 1239 0.993 39 140
    3 A' 737 724 0.983 39 141
PH3 Phosphine 1 A1 2483 2323 0.936 40 142
    2 A1 1039 992 0.955 40 143
    3 E 2499 2328 0.931 40 144
    4 E 1163 1118 0.962 40 145
SiH4 Silane 1 A1 2282 2187 0.958 41 146
    2 E 1001 975 0.974 41 147
    3 T2 2293 2191 0.955 41 148
    4 T2 945 914 0.967 41 149
N2O Nitrous oxide 1 Σ 2262 2282 1.009 42 150
    2 Σ 1294 1298 1.003 42 151
    3 Π 580 596 1.029 42 152
SiO Silicon monoxide 1 Σ 1128 1242 1.101 43 153
C2 Carbon diatomic 1 Σg 1872 1855 0.991 44 154
P2 Phosphorus diatomic 1 Σg 713 781 1.095 45 155
P4 Phosphorus tetramer 1 A1 611 601 0.983 46 156
    2 E 355 361 1.015 46 157
    3 T2 454 467 1.029 46 158
BH3 boron trihydride 2 A2" 1175 1148 0.977 47 159
    3 E' 2742 2602 0.949 47 160
    4 E' 1232 1197 0.971 47 161
H2S2 Disulfane 1 A 2751 2556 0.929 48 162
    2 A 906 882 0.973 48 163
    3 A 529 515 0.973 48 164
    4 A 431 417 0.968 48 165
    5 B 2754 2559 0.929 48 166
    6 B 908 878 0.967 48 167
AlF Aluminum monofluoride 1 Σ 788 802 1.018 49 168
BeH beryllium monohydride 1 Σ 2090 2061 0.986 50 169
SiH Silylidyne 1 Σ 2080 2043 0.982 51 170
SO Sulfur monoxide 1 Σ 1076 1151 1.069 52 171
NF nitrogen fluoride 1 Σ 1175 1141 0.971 53 172
Li2 Lithium diatomic 1 Σg 341 351 1.030 54 173
S2 Sulfur diatomic 1 Σg 698 726 1.040 55 174
Na2 Sodium diatomic 1 Σg 157 159 1.014 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