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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 MP2=FULL/cc-pCVTZ

Scale factor How many Source
Molecules Vibrations
0.951 ± 0.035 66 214 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2974 2782 0.936 1 1
    2 A1 1778 1746 0.982 1 2
    3 A1 1555 1500 0.964 1 3
    4 B1 1211 1167 0.964 1 4
    5 B2 3047 2843 0.933 1 5
    6 B2 1283 1249 0.974 1 6
CH4 Methane 1 A1 3082 2917 0.946 2 7
    2 E 1588 1534 0.966 2 8
    3 T2 3220 3019 0.938 2 9
    4 T2 1351 1306 0.967 2 10
C2H6 Ethane 1 A1g 3087 2896 0.938 3 11
    2 A1g 1433 1388 0.969 3 12
    3 A1g 1033 995 0.964 3 13
    4 A1u 316 289 0.913 3 14
    5 A2u 3089 2915 0.944 3 15
    6 A2u 1414 1370 0.969 3 16
    7 Eg 3162 2969 0.939 3 17
    8 Eg 1525 1468 0.963 3 18
    9 Eg 1232 1190 0.966 3 19
    10 Eu 3184 2974 0.934 3 20
    11 Eu 1525 1460 0.957 3 21
    12 Eu 830 822 0.991 3 22
C2H4 Ethylene 1 Ag 3202 3026 0.945 4 23
    2 Ag 1689 1623 0.961 4 24
    3 Ag 1387 1342 0.967 4 25
    4 Au 1079 1023 0.948 4 26
    5 B1u 3185 2989 0.938 4 27
    6 B1u 1487 1444 0.971 4 28
    7 B2g 964 940 0.974 4 29
    8 B2u 3301 3105 0.941 4 30
    9 B2u 831 826 0.994 4 31
    10 B3g 3275 3086 0.942 4 32
    11 B3g 1249 1217 0.974 4 33
    12 B3u 985 949 0.964 4 34
C2H2 Acetylene 1 Σg 3537 3374 0.954 5 35
    2 Σg 1985 1974 0.995 5 36
    3 Σu 3450 3289 0.953 5 37
    4 Πg 596 612 1.026 5 38
    5 Πu 754 730 0.969 5 39
CH3Cl Methyl chloride 1 A1 3120 2966 0.951 6 40
    2 A1 1399 1355 0.968 6 41
    3 A1 775 732 0.945 6 42
    4 E 3231 3042 0.941 6 43
    5 E 1507 1455 0.965 6 44
    6 E 1046 1015 0.970 6 45
HCN Hydrogen cyanide 1 Σ 3471 3312 0.954 7 46
    2 Σ 2041 2089 1.024 7 47
    3 Π 726 712 0.981 7 48
CS2 Carbon disulfide 1 Σg 681 658 0.966 8 49
    2 Σu 1633 1535 0.940 8 50
    3 Πu 407 397 0.975 8 51
C2H4O Ethylene oxide 1 A1 3163 3006 0.950 9 52
    2 A1 1559 1467 0.941 9 53
    3 A1 1317 1267 0.962 9 54
    4 A1 1158 1146 0.989 9 55
    5 A1 912 857 0.940 9 56
    6 A2 3253 3063 0.942 9 57
    7 A2 1187 1050 0.885 9 58
    8 A2 1061 1020 0.961 9 59
    9 B1 3267 3065 0.938 9 60
    10 B1 1182 1146 0.969 9 61
    11 B1 828 797 0.962 9 62
    12 B2 3156 3006 0.953 9 63
    13 B2 1524 1459 0.957 9 64
    14 B2 1162 1159 0.997 9 65
    15 B2 863 824 0.955 9 66
CO2 Carbon dioxide 1 Σg 1337 1333 0.997 10 67
    2 Σu 2428 2349 0.968 10 68
    3 Πu 662 667 1.008 10 69
CH2CCH2 allene 1 A1 3184 3015 0.947 11 70
    2 A1 1492 1443 0.967 11 71
    3 A1 1101 1073 0.975 11 72
    4 B1 898 865 0.963 11 73
    5 B2 3184 3007 0.945 11 74
    6 B2 2046 1957 0.956 11 75
    7 B2 1439 1398 0.972 11 76
    8 E 3276 3086 0.942 11 77
    9 E 1019 999 0.980 11 78
    10 E 865 841 0.973 11 79
    11 E 364 355 0.974 11 80
CO Carbon monoxide 1 Σ 2132 2170 1.018 12 81
H2CS Thioformaldehyde 1 A1 3115 2971 0.954 13 82
    2 A1 1509 1456 0.965 13 83
    3 A1 1107 1059 0.957 13 84
    4 B1 1029 990 0.962 13 85
    5 B2 3210 3025 0.942 13 86
    6 B2 1017 991 0.975 13 87
MgO magnesium oxide 1 Σ 1017 785 0.772 14 88
CN Cyano radical 1 Σ 2900 2069 0.713 15 89
CF2 Difluoromethylene 1 A1 1275 1225 0.961 16 90
    2 A1 684 667 0.975 16 91
    3 B2 1169 1114 0.953 16 92
HO2 Hydroperoxy radical 1 A' 3694 3436 0.930 17 93
    2 A' 1460 1392 0.954 17 94
    3 A' 1236 1098 0.888 17 95
OH Hydroxyl radical 1 Σ 3818 3738 0.979 18 96
CF Fluoromethylidyne 1 Σ 1348 1308 0.970 19 97
SO2 Sulfur dioxide 1 A1 1137 1151 1.013 20 98
    2 A1 507 518 1.020 20 99
    3 B2 1367 1362 0.996 20 100
LiCl lithium chloride 1 Σ 646 643 0.996 21 101
LiH Lithium Hydride 1 Σ 1430 1405 0.983 22 102
BF3 Borane, trifluoro- 1 A1' 899 888 0.988 23 103
    2 A2" 699 691 0.989 23 104
    3 E' 1487 1449 0.974 23 105
    4 E' 484 480 0.993 23 106
NaH sodium hydride 1 Σ 1195 1172 0.981 24 107
HCl Hydrogen chloride 1 Σ 3066 2991 0.975 25 108
NaCl Sodium Chloride 1 Σ 361 365 1.010 26 109
HF Hydrogen fluoride 1 Σ 4177 4138 0.991 27 110
H2SO4 Sulfuric acid 1 A 3815 3563 0.934 28 111
    2 A 1262 1216 0.964 28 112
    3 A 1164 1136 0.976 28 113
    4 A 851 831 0.977 28 114
    5 A 553 548 0.990 28 115
    6 A 449 422 0.940 28 116
    7 A 385 379 0.984 28 117
    8 A 249 224 0.898 28 118
    9 B 3811 3567 0.936 28 119
    10 B 1521 1452 0.955 28 120
    11 B 1182 1157 0.978 28 121
    12 B 906 882 0.973 28 122
    13 B 564 558 0.990 28 123
    14 B 505 506 1.002 28 124
    15 B 340 288 0.845 28 125
NaF sodium fluoride 1 Σ 543 536 0.986 29 126
MgH2 magnesium dihydride 2 Σu 1686 1572 0.932 30 127
    3 Πu 466 440 0.944 30 128
H2O2 Hydrogen peroxide 1 A 3820 3599 0.942 31 129
    2 A 1440 1402 0.973 31 130
    3 A 947 877 0.926 31 131
    4 A 373 371 0.995 31 132
    5 B 3819 3608 0.945 31 133
    6 B 1330 1266 0.952 31 134
N2 Nitrogen diatomic 1 Σg 2207 2359 1.068 32 135
H2O Water 1 A1 3857 3657 0.948 33 136
    2 A1 1650 1595 0.966 33 137
    3 B2 3976 3756 0.945 33 138
F2 Fluorine diatomic 1 Σg 1021 917 0.898 34 139
Cl2 Chlorine diatomic 1 Σg 583 560 0.960 35 140
H2S Hydrogen sulfide 1 A1 2792 2615 0.937 36 141
    2 A1 1216 1183 0.973 36 142
    3 B2 2812 2626 0.934 36 143
AlF3 Aluminum trifluoride 1 A1' 693 690 0.995 37 144
    2 A2" 301 297 0.985 37 145
    3 E' 961 935 0.973 37 146
    4 E' 245 263 1.073 37 147
AlH3 aluminum trihydride 1 A1' 1990 1900 0.955 38 148
    2 A2" 733 698 0.952 38 149
    3 E' 1991 1883 0.946 38 150
    4 E' 813 783 0.964 38 151
BeH2 beryllium dihydride 2 Σu 2283 2159 0.946 39 152
    3 Πu 726 698 0.961 39 153
LiF lithium fluoride 1 Σ 903 911 1.009 40 154
FNO Nitrosyl fluoride 1 A' 1874 1844 0.984 41 155
    2 A' 772 766 0.992 41 156
    3 A' 507 520 1.025 41 157
ClF Chlorine monofluoride 1 Σ 809 783 0.969 42 158
ClF3 Chlorine trifluoride 1 A1 791 752 0.950 43 159
    2 A1 550 529 0.961 43 160
    3 A1 337 328 0.972 43 161
    4 B1 341 328 0.961 43 162
    5 B2 758 702 0.926 43 163
    6 B2 446 442 0.990 43 164
HOCl hypochlorous acid 1 A' 3818 3609 0.945 44 165
    2 A' 1283 1239 0.965 44 166
    3 A' 773 724 0.937 44 167
PH3 Phosphine 1 A1 2486 2323 0.934 45 168
    2 A1 1025 992 0.968 45 169
    3 E 2500 2328 0.931 45 170
    4 E 1167 1118 0.958 45 171
SiH4 Silane 1 A1 2306 2187 0.949 46 172
    2 E 1010 975 0.966 46 173
    3 T2 2314 2191 0.947 46 174
    4 T2 954 914 0.958 46 175
N2O Nitrous oxide 1 Σ 2249 2282 1.015 47 176
    2 Σ 1302 1298 0.997 47 177
    3 Π 599 596 0.996 47 178
SiO Silicon monoxide 1 Σ 1204 1242 1.031 48 179
C2 Carbon diatomic 1 Σg 1889 1855 0.982 49 180
LiO lithium oxide 1 Σ 820 815 0.994 50 181
P2 Phosphorus diatomic 1 Σg 737 781 1.059 51 182
NaO sodium monoxide 1 Σ 499 492 0.987 52 183
BH3 boron trihydride 2 A2" 1177 1148 0.975 53 184
    3 E' 2752 2602 0.945 53 185
    4 E' 1243 1197 0.963 53 186
H2S2 Disulfane 1 A 2742 2556 0.932 54 187
    2 A 914 882 0.965 54 188
    3 A 542 515 0.950 54 189
    4 A 452 417 0.924 54 190
    5 B 2745 2559 0.932 54 191
    6 B 911 878 0.964 54 192
AlF Aluminum monofluoride 1 Σ 789 802 1.017 55 193
BeH beryllium monohydride 1 Σ 2114 2061 0.975 56 194
B2Cl4 Diboron tetrachloride 1 A1 1182 1122 0.950 57 195
    2 A1 416 401 0.964 57 196
    3 A1 175 176 1.003 57 197
    5 B2 755 728 0.964 57 198
    6 B2 297 289 0.973 57 199
    7 E 957 917 0.958 57 200
    8 E 507 512 1.010 57 201
    9 E 95 104 1.097 57 202
SiH3 Silyl radical 1 A1 2279 2136 0.937 58 203
    2 A1 802 728 0.908 58 204
    3 E 2313 2185 0.945 58 205
    4 E 967 922 0.953 58 206
SiH Silylidyne 1 Σ 2094 2043 0.975 59 207
SO Sulfur monoxide 1 Σ 1151 1151 1.000 60 208
SH Mercapto radical 1 Σ 2775 2696 0.972 61 209
NF nitrogen fluoride 1 Σ 1189 1141 0.960 62 210
Li2 Lithium diatomic 1 Σg 347 351 1.013 63 211
SF Monosulfur monofluoride 1 Σ 857 838 0.977 64 212
S2 Sulfur diatomic 1 Σg 722 726 1.005 65 213
Na2 Sodium diatomic 1 Σg 165 159 0.962 66 214

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