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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD/cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.951 ± 0.015 74 263 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4405 4161 0.945 1 1
LiH Lithium Hydride 1 Σ 1393 1360 0.976 2 2
Li2 Lithium diatomic 1 Σg 347 346 0.999 3 3
NaH sodium hydride 1 Σ 1123 1133 1.009 4 4
Na2 Sodium diatomic 1 Σg 152 158 1.039 5 5
BeH beryllium monohydride 1 Σ 2058 1987 0.965 6 6
MgH magnesium monohydride 1 Σ 1497 1432 0.957 7 7
BH Boron monohydride 1 Σ 2368 2269 0.958 8 8
SiH Silylidyne 1 Σ 2059 1971 0.957 9 9
CN Cyano radical 1 Σ 2174 2042 0.939 10 10
N2 Nitrogen diatomic 1 Σg 2376 2330 0.981 11 11
PH phosphorus monohydride 1 Σ 2385 2276 0.955 12 12
P2 Phosphorus diatomic 1 Σg 818 775 0.947 13 13
OH Hydroxyl radical 1 Σ 3786 3570 0.943 14 14
LiO lithium oxide 1 Σ 819 799 0.976 15 15
BeO beryllium oxide 1 Σ 1570 1435 0.913 16 16
BO boron monoxide 1 Σ 1942 1862 0.959 17 17
CO Carbon monoxide 1 Σ 2235 2143 0.959 18 18
NaO sodium monoxide 1 Σ 486     19 19
HS Mercapto radical 1 Σ 2719 2599 0.956 20 20
SO Sulfur monoxide 1 Σ 1199 1138 0.949 21 21
S2 Sulfur diatomic 1 Σg 752 720 0.958 22 22
HF Hydrogen fluoride 1 Σ 4202 3961 0.943 23 23
LiF lithium fluoride 1 Σ 915 896 0.979 24 24
CF Fluoromethylidyne 1 Σ 1341 1286 0.959 25 25
F2 Fluorine diatomic 1 Σg 1016 894 0.880 26 26
NaF sodium fluoride 1 Σ 542 529 0.975 27 27
SiF silicon monofluoride 1 Σ 872 848 0.972 28 28
SF Monosulfur monofluoride 1 Σ 862 829 0.961 29 29
HCl Hydrogen chloride 1 Σ 3018 2886 0.956 30 30
LiCl lithium chloride 1 Σ 639 634 0.992 31 31
ClF Chlorine monofluoride 1 Σ 817 773 0.947 32 32
NaCl Sodium Chloride 1 Σ 354 361 1.020 33 33
AlCl Aluminum monochloride 1 Σ 483 478 0.989 34 34
SCl sulfur monochloride 1 Σ 584 577 0.987 35 35
Cl2 Chlorine diatomic 1 Σg 571 554 0.971 36 36
BeH2 beryllium dihydride 2 Σu 2252 2159 0.959 37 37
    3 Πu 715 698 0.976 37 38
MgH2 magnesium dihydride 2 Σu 1632 1572 0.963 38 39
    3 Πu 440 440 1.000 38 40
SiH2 silicon dihydride 1 A1 2089 1996 0.955 39 41
    2 A1 1032 999 0.968 39 42
    3 B2 2086 1993 0.955 39 43
HCN Hydrogen cyanide 1 Σ 3464 3312 0.956 40 44
    2 Σ 2188 2089 0.955 40 45
    3 Π 749 712 0.950 40 46
H2O Water 1 A1 3885 3657 0.941 41 47
    2 A1 1671 1595 0.954 41 48
    3 B2 3989 3756 0.942 41 49
HBO Boron hydride oxide 1 Σ 2905 2850 0.981 42 50
    2 Σ 1882 1826 0.970 42 51
    3 Π 778 756 0.971 42 52
HO2 Hydroperoxy radical 1 A' 3728 3436 0.922 43 53
    2 A' 1473 1392 0.945 43 54
    3 A' 1184 1098 0.927 43 55
CO2 Carbon dioxide 1 Σg 1396 1333 0.955 44 56
    2 Σu 2437 2349 0.964 44 57
    3 Πu 695 667 0.959 44 58
N2O Nitrous oxide 1 Σ 2370 2224 0.939 45 59
    2 Σ 1334 1285 0.963 45 60
    3 Π 630 589 0.934 45 61
OCS Carbonyl sulfide 1 Σ 2148 2062 0.960 46 62
    2 Σ 883 859 0.972 46 63
    3 Π 542 520 0.959 46 64
CF2 Difluoromethylene 1 A1 1283 1225 0.955 47 65
    2 A1 689 667 0.968 47 66
    3 B2 1181 1114 0.943 47 67
HOCl hypochlorous acid 1 A' 3858 3609 0.936 48 68
    2 A' 1297 1239 0.955 48 69
    3 A' 773 724 0.937 48 70
BH3 boron trihydride 2 A2" 1163 1148 0.987 49 71
    3 E' 2708 2602 0.961 49 72
    4 E' 1227 1197 0.976 49 73
AlH3 aluminum trihydride 1 A1' 1958 1900 0.970 50 74
    2 A2" 717 698 0.973 50 75
    3 E' 1961 1883 0.960 50 76
    4 E' 803 783 0.975 50 77
C2H2 Acetylene 1 Σg 3525 3374 0.957 51 78
    2 Σg 2053 1974 0.961 51 79
    3 Σu 3428 3289 0.959 51 80
    4 Πg 640 612 0.957 51 81
    5 Πu 769 730 0.949 51 82
SiH3 Silyl radical 1 A1 2241 2136 0.953 52 83
    2 A1 781 728 0.932 52 84
    3 E 2272 2185 0.962 52 85
    4 E 949 922 0.972 52 86
NH3 Ammonia 1 A1 3512 3337 0.950 53 87
    2 A1 1086 950 0.874 53 88
    3 E 3639 3444 0.947 53 89
    4 E 1693 1627 0.961 53 90
C2N2 Cyanogen 1 Σg 2467 2330 0.944 54 91
    2 Σg 870 846 0.972 54 92
    3 Σu 2268 2158 0.952 54 93
    4 Πg 523 503 0.961 54 94
    5 Πu 244 234 0.960 54 95
PH3 Phosphine 1 A1 2436 2323 0.953 55 96
    2 A1 1026 992 0.967 55 97
    3 E 2442 2328 0.953 55 98
    4 E 1155 1118 0.968 55 99
H2CO Formaldehyde 1 A1 2963 2782 0.939 56 100
    2 A1 1832 1746 0.953 56 101
    3 A1 1556 1500 0.964 56 102
    4 B1 1214 1167 0.961 56 103
    5 B2 3034 2843 0.937 56 104
    6 B2 1290 1249 0.969 56 105
H2O2 Hydrogen peroxide 1 A 3857 3599 0.933 57 106
    2 A 1471 1402 0.953 57 107
    3 A 977 877 0.898 57 108
    4 A 395 371 0.938 57 109
    5 B 3856 3608 0.936 57 110
    6 B 1365 1266 0.928 57 111
H2CS Thioformaldehyde 1 A1 3114 2971 0.954 58 112
    2 A1 1516 1456 0.960 58 113
    3 A1 1106 1059 0.958 58 114
    4 B1 1032 990 0.960 58 115
    5 B2 3204 3025 0.944 58 116
    6 B2 1015 991 0.977 58 117
H2S2 Disulfane 1 A 2704 2556 0.945 59 118
    2 A 918 882 0.961 59 119
    3 A 535 515 0.962 59 120
    4 A 440 417 0.948 59 121
    5 B 2706 2559 0.946 59 122
    6 B 917 878 0.957 59 123
BF3 Borane, trifluoro- 1 A1' 908 888 0.978 60 124
    2 A2" 705 691 0.980 60 125
    3 E' 1498 1449 0.967 60 126
    4 E' 488 480 0.984 60 127
AlF3 Aluminum trifluoride 1 A1' 711 690 0.971 61 128
    2 A2" 300 297 0.989 61 129
    3 E' 980 935 0.954 61 130
    4 E' 251 263 1.050 61 131
CH4 Methane 1 A1 3053 2917 0.956 62 132
    2 E 1581 1534 0.970 62 133
    3 T2 3171 3019 0.952 62 134
    4 T2 1359 1306 0.961 62 135
SiH4 Silane 1 A1 2271 2187 0.963 63 136
    2 E 989 975 0.986 63 137
    3 T2 2273 2191 0.964 63 138
    4 T2 939 914 0.973 63 139
NH2OH hydroxylamine 1 A' 3904 3650 0.935 64 140
    2 A' 3500 3294 0.941 64 141
    3 A' 1695 1605 0.947 64 142
    4 A' 1434 1353 0.944 64 143
    5 A' 1175 1115 0.950 64 144
    6 A' 985 895 0.909 64 145
    7 A" 3582 3359 0.938 64 146
    8 A" 1359 1295 0.952 64 147
    9 A" 420 386 0.920 64 148
CH2CO Ketene 1 A1 3223 3070 0.953 65 149
    2 A1 2237 2152 0.962 65 150
    3 A1 1439 1388 0.964 65 151
    4 A1 1178 1118 0.949 65 152
    5 B1 613 588 0.959 65 153
    6 B1 556 528 0.950 65 154
    7 B2 3330 3166 0.951 65 155
    8 B2 1010 977 0.967 65 156
    9 B2 450 433 0.961 65 157
CH3F Methyl fluoride 1 A1 3044 2930 0.962 66 158
    2 A1 1515 1464 0.966 66 159
    3 A1 1071 1049 0.979 66 160
    4 E 3131 3006 0.960 66 161
    5 E 1526 1467 0.961 66 162
    6 E 1221 1182 0.968 66 163
C2H4 Ethylene 1 Ag 3179 3026 0.952 67 164
    2 Ag 1704 1623 0.953 67 165
    3 Ag 1387 1342 0.967 67 166
    4 Au 1066 1023 0.959 67 167
    5 B1u 3162 2989 0.945 67 168
    6 B1u 1492 1444 0.968 67 169
    7 B2g 977 940 0.962 67 170
    8 B2u 3268 3105 0.950 67 171
    9 B2u 834 826 0.991 67 172
    10 B3g 3243 3086 0.952 67 173
    11 B3g 1258 1217 0.968 67 174
    12 B3u 986 949 0.963 67 175
N2H4 Hydrazine 1 A 3618 3398 0.939 68 176
    2 A 3525 3329 0.944 68 177
    3 A 1711 1642 0.960 68 178
    4 A 1360 1275 0.937 68 179
    5 A 1145 1076 0.940 68 180
    6 A 872 780 0.894 68 181
    7 A 426 377 0.885 68 182
    8 B 3622 3350 0.925 68 183
    9 B 3516 3314 0.943 68 184
    10 B 1698 1628 0.959 68 185
    11 B 1326 1275 0.961 68 186
    12 B 1031 966 0.937 68 187
CH3OH Methyl alcohol 1 A' 3919 3681 0.939 69 188
    2 A' 3153 3000 0.951 69 189
    3 A' 3038 2844 0.936 69 190
    4 A' 1537 1477 0.961 69 191
    5 A' 1505 1455 0.967 69 192
    6 A' 1401 1345 0.960 69 193
    7 A' 1110 1060 0.955 69 194
    8 A' 1082 1033 0.955 69 195
    9 A" 3094 2960 0.957 69 196
    10 A" 1524 1477 0.969 69 197
    11 A" 1197 1165 0.973 69 198
    12 A" 300 200 0.668 69 199
CHONH2 formamide 1 A' 3792 3564 0.940 70 200
    2 A' 3650 3439 0.942 70 201
    3 A' 3021 2854 0.944 70 202
    4 A' 1840 1754 0.954 70 203
    5 A' 1644 1577 0.959 70 204
    6 A' 1447 1390 0.961 70 205
    7 A' 1295 1258 0.971 70 206
    8 A' 1074 1046 0.973 70 207
    9 A' 576 581 1.008 70 208
    10 A" 1073 1021 0.951 70 209
    11 A" 638 603 0.945 70 210
    12 A" 74 289 3.881 70 211
CH3SH Methanethiol 1 A' 3173 3000 0.946 71 212
    2 A' 3083 2931 0.951 71 213
    3 A' 2736 2597 0.949 71 214
    4 A' 1512 1475 0.976 71 215
    5 A' 1382 1335 0.966 71 216
    6 A' 1116 1074 0.963 71 217
    7 A' 811 803 0.990 71 218
    8 A' 738 708 0.960 71 219
    9 A" 3176 3000 0.944 71 220
    10 A" 1498 1430 0.954 71 221
    11 A" 991 976 0.985 71 222
B2H6 Diborane 1 Ag 2639 2530 0.959 72 223
    2 Ag 2205 2088 0.947 72 224
    3 Ag 1221 1183 0.969 72 225
    4 Ag 824 790 0.959 72 226
    5 Au 860 833 0.968 72 227
    6 B1g 2716 2596 0.956 72 228
    7 B1g 949 915 0.964 72 229
    8 B1u 2029 1930 0.951 72 230
    9 B1u 1003 973 0.969 72 231
    10 B2g 1909 1760 0.922 72 232
    11 B2g 904 860 0.952 72 233
    12 B2u 2729 2609 0.956 72 234
    13 B2u 991 949 0.958 72 235
    14 B2u 377 369 0.977 72 236
    15 B3g 1073 1020 0.950 72 237
    16 B3u 2623 2520 0.960 72 238
    17 B3u 1769 1603 0.906 72 239
    18 B3u 1210 1172 0.969 72 240
C2H6 Ethane 1 A1g 3060 2954 0.965 73 241
    2 A1g 1446 1388 0.960 73 242
    3 A1g 1024 995 0.971 73 243
    4 A1u 309 289 0.936 73 244
    5 A2u 3059 2896 0.947 73 245
    6 A2u 1424 1379 0.968 73 246
    7 Eg 3117 2969 0.952 73 247
    8 Eg 1524 1468 0.963 73 248
    9 Eg 1239 1190 0.961 73 249
    10 Eu 3140 2985 0.951 73 250
    11 Eu 1526 1469 0.963 73 251
    12 Eu 830 822 0.990 73 252
Si2H6 disilane 1 A1g 2254 2152 0.955 74 253
    2 A1g 945 909 0.962 74 254
    3 A1g 441 434 0.984 74 255
    4 A1u 138 131 0.948 74 256
    5 A2u 2244 2154 0.960 74 257
    6 A2u 870 844 0.969 74 258
    7 Eg 2250 2155 0.958 74 259
    8 Eg 957 929 0.971 74 260
    9 Eg 645 625 0.969 74 261
    10 Eu 2258 2179 0.965 74 262
    11 Eu 971 940 0.968 74 263
    12 Eu 381 379 0.996 74 264

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.

40 250 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 200 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 150 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 100 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 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