return to home page Computational Chemistry Comparison and Benchmark DataBase Release 21 (August 2020) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty

Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at QCISD/cc-pV(T+d)Z
Scale factor How many Source
Molecules Vibrations
0.955 ± 0.024 98 315 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4409 4161 0.944 1 1
LiH Lithium Hydride 1 Σ 1395 1360 0.975 2 2
Li2 Lithium diatomic 1 Σg 345 346 1.004 3 3
Na2 Sodium diatomic 1 Σg 152 158 1.039 4 4
BeH beryllium monohydride 1 Σ 2047 1987 0.970 5 5
MgH magnesium monohydride 1 Σ 1497 1432 0.957 6 6
BH Boron monohydride 1 Σ 2360 2269 0.961 7 7
AlH aluminum monohydride 1 Σ 1684 1625 0.965 8 8
CH Methylidyne 1 Σ 2852 2733 0.958 9 9
C2 Carbon diatomic 1 Σg 1854 1827 0.986 10 10
SiH Silylidyne 1 Σ 2041 1971 0.966 11 11
NH Imidogen 1 Σ 3292 3126 0.950 12 12
N2 Nitrogen diatomic 1 Σg 2409 2330 0.967 13 13
PH phosphorus monohydride 1 Σ 2394 2319 0.969 14 14
CP Carbon monophosphide 1 Σ 1274 1226 0.962 15 15
PN Phosphorus mononitride 1 Σ 1379 1323 0.959 16 16
P2 Phosphorus diatomic 1 Σg 806 775 0.962 17 17
OH Hydroxyl radical 1 Σ 3772 3570 0.946 18 18
LiO lithium oxide 1 Σ 817 799 0.978 19 19
BO boron monoxide 1 Σ 1892 1862 0.984 20 20
CO Carbon monoxide 1 Σ 2187 2143 0.980 21 21
NaO sodium monoxide 1 Σ 487     22 22
MgO magnesium oxide 1 Σ 719 775 1.078 23 23
SiO Silicon monoxide 1 Σ 1248 1230 0.985 24 24
BeS beryllium sulfide 1 Σ 998 986 0.988 25 25
BS boron sulfide 1 Σ 1188 1167 0.983 26 26
CS carbon monosulfide 1 Σ 1291 1272 0.985 27 27
SO Sulfur monoxide 1 Σ 1192 1138 0.955 28 28
    1 Σ 1149 1054 0.917 28 29
MgS magnesium sulfide 1 Σ 518 523 1.011 29 30
AlS Aluminum sulfide 1 Σ 594 610 1.028 30 31
SiS silicon monosulfide 1 Σ 756 744 0.985 31 32
S2 Sulfur diatomic 1 Σg 743 720 0.969 32 33
HF Hydrogen fluoride 1 Σ 4202 3961 0.943 33 34
LiF lithium fluoride 1 Σ 911 896 0.984 34 35
BeF Beryllium monofluoride 1 Σ 1264     35 36
CF Fluoromethylidyne 1 Σ 1328 1286 0.969 36 37
NF nitrogen fluoride 1 Σ 1166 1123 0.963 37 38
F2 Fluorine diatomic 1 Σg 1009 894 0.886 38 39
NaF sodium fluoride 1 Σ 550 529 0.962 39 40
MgF Magnesium monofluoride 1 Σ 727     40 41
AlF Aluminum monofluoride 1 Σ 799 793 0.993 41 42
SiF silicon monofluoride 1 Σ 861 848 0.985 42 43
HCl Hydrogen chloride 1 Σ 3026 2886 0.954 43 44
BCl boron monochloride 1 Σ 842 829 0.985 44 45
ClO Monochlorine monoxide 1 Σ 844 843 0.998 45 46
ClF Chlorine monofluoride 1 Σ 804 773 0.962 46 47
Cl2 Chlorine diatomic 1 Σg 565 554 0.982 47 48
BeH2 beryllium dihydride 2 Σu 2239 2159 0.964 48 49
    3 Πu 710 698 0.982 48 50
MgH2 magnesium dihydride 2 Σu 1636 1572 0.961 49 51
    3 Πu 441 440 0.998 49 52
BH2 boron dihydride 2 A1 1024 954 0.931 50 53
NH2 Amino radical 1 A1 3391 3219 0.949 51 54
    2 A1 1567 1497 0.955 51 55
    3 B2 3482 3301 0.948 51 56
HCN Hydrogen cyanide 1 Σ 3468 3312 0.955 52 57
    2 Σ 2162 2089 0.966 52 58
    3 Π 741 712 0.961 52 59
HNC hydrogen isocyanide 1 Σ 3857 3653 0.947 53 60
    2 Σ 2087 2029 0.972 53 61
    3 Π 484 477 0.985 53 62
H2O Water 1 A1 3873 3657 0.944 54 63
    2 A1 1677 1595 0.951 54 64
    3 B2 3976 3756 0.945 54 65
LiOH lithium hydroxide 1 Σ 4050 3688 0.910 55 66
    2 Σ 959 871 0.907 55 67
    3 Π 323 257 0.793 55 68
BeOH beryllium monohydroxide 2 A' 1278 1246 0.974 56 69
HCO Formyl radical 1 A' 2725 2434 0.893 57 70
    2 A' 1911 1868 0.978 57 71
    3 A' 1141 1081 0.947 57 72
HNO Nitrosyl hydride 1 A' 2970 2684 0.904 58 73
    2 A' 1653 1565 0.947 58 74
    3 A' 1580 1501 0.950 58 75
HO2 Hydroperoxy radical 1 A' 3719 3436 0.924 59 76
    2 A' 1451 1392 0.959 59 77
    3 A' 1130 1098 0.971 59 78
CO2 Carbon dioxide 1 Σg 1372 1333 0.971 60 79
    2 Σu 2414 2349 0.973 60 80
    3 Πu 678 667 0.984 60 81
N2O Nitrous oxide 1 Σ 2351 2224 0.946 61 82
    2 Σ 1305 1285 0.984 61 83
    3 Π 622 589 0.947 61 84
NaOH sodium hydroxide 1 Σ 3995 3637 0.910 62 85
    2 Σ 572 540 0.945 62 86
    3 Π 227 300 1.319 62 87
H2S Hydrogen sulfide 1 A1 2738 2615 0.955 63 88
    2 A1 1225 1183 0.966 63 89
    3 B2 2751 2626 0.954 63 90
OCS Carbonyl sulfide 1 Σ 2116 2062 0.974 64 91
    2 Σ 874 859 0.983 64 92
    3 Π 536 520 0.970 64 93
SO2 Sulfur dioxide 1 A1 1214 1151 0.948 65 94
    2 A1 535 518 0.968 65 95
    3 B2 1427 1362 0.955 65 96
CS2 Carbon disulfide 1 Σg 678 658 0.970 66 97
    2 Σu 1554 1535 0.988 66 98
    3 Πu 413 397 0.960 66 99
HOF Hypofluorous acid 1 A' 3818 3578 0.937 67 100
    2 A' 1432 1362 0.952 67 101
    3 A' 986 893 0.906 67 102
CF2 Difluoromethylene 1 A1 1271 1225 0.964 68 103
    2 A1 682 667 0.978 68 104
    3 B2 1181 1114 0.944 68 105
FNO Nitrosyl fluoride 1 A' 1881 1844 0.980 69 106
    2 A' 831 766 0.921 69 107
    3 A' 581 520 0.895 69 108
F2O Difluorine monoxide 1 A1 1008 928 0.920 70 109
    2 A1 494 461 0.933 70 110
    3 B2 952 831 0.873 70 111
HOCl hypochlorous acid 1 A' 3851 3609 0.937 71 112
    2 A' 1300 1239 0.953 71 113
    3 A' 765 724 0.947 71 114
ClCN chlorocyanogen 1 Σ 2303 2216 0.962 72 115
    2 Σ 750 744 0.992 72 116
    3 Π 397 378 0.953 72 117
BH3 boron trihydride 2 A2" 1164 1148 0.986 73 118
    3 E' 2703 2602 0.962 73 119
    4 E' 1228 1197 0.974 73 120
C2H2 Acetylene 1 Σg 3533 3374 0.955 74 121
    2 Σg 2040 1974 0.968 74 122
    3 Σu 3429 3289 0.959 74 123
    4 Πg 617 612 0.991 74 124
    5 Πu 766 730 0.954 74 125
NH3 Ammonia 1 A1 3499 3337 0.954 75 126
    2 A1 1110 950 0.856 75 127
    3 E 3623 3444 0.951 75 128
    4 E 1700 1627 0.957 75 129
H2CO Formaldehyde 1 A1 2953 2782 0.942 76 130
    2 A1 1817 1746 0.961 76 131
    3 A1 1557 1500 0.963 76 132
    4 B1 1213 1167 0.962 76 133
    5 B2 3018 2843 0.942 76 134
    6 B2 1287 1249 0.971 76 135
H2O2 Hydrogen peroxide 1 A 3846 3599 0.936 77 136
    2 A 1465 1402 0.957 77 137
    3 A 968 877 0.906 77 138
    4 A 383 371 0.968 77 139
    5 B 3845 3608 0.938 77 140
    6 B 1354 1266 0.935 77 141
HNCO Isocyanic acid 1 A' 3721 3538 0.951 78 142
    2 A' 2328 2269 0.975 78 143
    3 A' 1329 1327 0.999 78 144
    4 A' 832 777 0.933 78 145
    5 A' 569 577 1.014 78 146
    6 A" 641 656 1.024 78 147
HNO2 Nitrous acid 1 A' 3834 3591 0.937 79 148
    2 A' 1782 1700 0.954 79 149
    3 A' 1348 1263 0.937 79 150
    4 A' 877 790 0.901 79 151
    5 A' 662 596 0.899 79 152
    6 A" 573 543 0.948 79 153
H2CS Thioformaldehyde 1 A1 3106 2971 0.956 80 154
    2 A1 1518 1456 0.959 80 155
    3 A1 1092 1059 0.970 80 156
    4 B1 1032 990 0.959 80 157
    5 B2 3194 3025 0.947 80 158
    6 B2 1014 991 0.977 80 159
H2S2 Disulfane 1 A 2701 2556 0.946 81 160
    2 A 913 882 0.966 81 161
    3 A 530 515 0.972 81 162
    4 A 443 417 0.942 81 163
    5 B 2703 2559 0.947 81 164
    6 B 913 878 0.961 81 165
CF2O Carbonic difluoride 1 A1 2007 1928 0.961 82 166
    2 A1 1000 965 0.965 82 167
    3 A1 596 584 0.980 82 168
    4 B1 801 774 0.966 82 169
    5 B2 1318 1249 0.948 82 170
    6 B2 635 626 0.985 82 171
BF3 Borane, trifluoro- 1 A1' 905 888 0.981 83 172
    2 A2" 704 691 0.981 83 173
    3 E' 1503 1449 0.964 83 174
    4 E' 487 480 0.986 83 175
AlF3 Aluminum trifluoride 1 A1' 700 690 0.986 84 176
    2 A2" 303 297 0.981 84 177
    3 E' 967 935 0.967 84 178
    4 E' 247 263 1.067 84 179
CH4 Methane 1 A1 3047 2917 0.957 85 180
    2 E 1581 1534 0.971 85 181
    3 T2 3164 3019 0.954 85 182
    4 T2 1356 1306 0.963 85 183
NH2OH hydroxylamine 1 A' 3893 3650 0.937 86 184
    2 A' 3486 3294 0.945 86 185
    3 A' 1692 1605 0.948 86 186
    4 A' 1435 1353 0.943 86 187
    5 A' 1180 1115 0.945 86 188
    6 A' 972 895 0.921 86 189
    7 A" 3568 3359 0.941 86 190
    8 A" 1352 1295 0.957 86 191
    9 A" 414 386 0.932 86 192
HCOOH Formic acid 1 A' 3808 3570 0.938 87 193
    2 A' 3113 2943 0.945 87 194
    3 A' 1851 1770 0.956 87 195
    4 A' 1431 1387 0.969 87 196
    5 A' 1341 1229 0.917 87 197
    6 A' 1156 1105 0.956 87 198
    7 A' 639 625 0.978 87 199
    8 A" 1081 1033 0.956 87 200
    9 A" 676 638 0.944 87 201
CH3Cl Methyl chloride 1 A1 3096 2966 0.958 88 202
    2 A1 1402 1355 0.966 88 203
    3 A1 757 732 0.967 88 204
    4 E 3195 3042 0.952 88 205
    5 E 1506 1455 0.966 88 206
    6 E 1043 1015 0.973 88 207
C2H4 Ethylene 1 Ag 3176 3026 0.953 89 208
    2 Ag 1700 1623 0.955 89 209
    3 Ag 1386 1342 0.968 89 210
    4 Au 1063 1023 0.962 89 211
    5 B1u 3156 2989 0.947 89 212
    6 B1u 1493 1444 0.967 89 213
    7 B2g 969 940 0.969 89 214
    8 B2u 3262 3105 0.952 89 215
    9 B2u 832 826 0.992 89 216
    10 B3g 3236 3086 0.954 89 217
    11 B3g 1255 1217 0.970 89 218
    12 B3u 986 949 0.963 89 219
CH3OH Methyl alcohol 1 A' 3902 3681 0.943 90 220
    2 A' 3141 3000 0.955 90 221
    3 A' 3026 2844 0.940 90 222
    4 A' 1536 1477 0.962 90 223
    5 A' 1503 1455 0.968 90 224
    6 A' 1404 1345 0.958 90 225
    7 A' 1109 1060 0.956 90 226
    8 A' 1080 1033 0.956 90 227
    9 A" 3080 2960 0.961 90 228
    10 A" 1521 1477 0.971 90 229
    11 A" 1193 1165 0.977 90 230
    12 A" 305 200 0.655 90 231
CH2CCH2 allene 1 A1 3166 3015 0.952 91 232
    2 A1 1507 1443 0.958 91 233
    3 A1 1100 1073 0.975 91 234
    4 B1 884 865 0.978 91 235
    5 B2 3165 3007 0.950 91 236
    6 B2 2050 1957 0.954 91 237
    7 B2 1453 1398 0.962 91 238
    8 E 3247 3086 0.950 91 239
    9 E 1031 999 0.969 91 240
    10 E 882 841 0.954 91 241
    11 E 361 355 0.985 91 242
CH3NH2 methyl amine 1 A' 3530 3361 0.952 92 243
    2 A' 3094 2961 0.957 92 244
    3 A' 3013 2820 0.936 92 245
    4 A' 1684 1623 0.964 92 246
    5 A' 1521 1473 0.968 92 247
    6 A' 1474 1430 0.970 92 248
    7 A' 1198 1130 0.943 92 249
    8 A' 1081 1044 0.966 92 250
    9 A' 883 780 0.884 92 251
    10 A" 3609 3427 0.950 92 252
    11 A" 3129 2985 0.954 92 253
    12 A" 1540 1485 0.964 92 254
    13 A" 1371 1335 0.974 92 255
    14 A" 985     92 256
    15 A" 307 268 0.872 92 257
H2SO4 Sulfuric acid 1 A 3848 3563 0.926 93 258
    2 A 1269 1216 0.958 93 259
    3 A 1188 1136 0.956 93 260
    4 A 876 831 0.949 93 261
    5 A 565 548 0.970 93 262
    6 A 453 422 0.931 93 263
    7 A 390 379 0.971 93 264
    8 A 252 224 0.890 93 265
    9 B 3843 3567 0.928 93 266
    10 B 1523 1452 0.953 93 267
    11 B 1206 1157 0.959 93 268
    12 B 932 882 0.946 93 269
    13 B 576 558 0.969 93 270
    14 B 514 506 0.985 93 271
    15 B 339 288 0.849 93 272
B2H6 Diborane 1 Ag 2637 2530 0.960 94 273
    2 Ag 2198 2088 0.950 94 274
    3 Ag 1224 1183 0.967 94 275
    4 Ag 821 790 0.963 94 276
    5 Au 861 833 0.968 94 277
    6 B1g 2714 2596 0.957 94 278
    7 B1g 952 915 0.962 94 279
    8 B1u 2020 1930 0.956 94 280
    9 B1u 1007 973 0.966 94 281
    10 B2g 1902 1760 0.925 94 282
    11 B2g 904 860 0.952 94 283
    12 B2u 2728 2609 0.956 94 284
    13 B2u 998 949 0.951 94 285
    14 B2u 377 369 0.978 94 286
    15 B3g 1081 1020 0.943 94 287
    16 B3u 2620 2520 0.962 94 288
    17 B3u 1760 1603 0.911 94 289
    18 B3u 1210 1172 0.969 94 290
CH2CHCH3 Propene 1 A' 3248 3090 0.951 95 291
    2 A' 3171 3013 0.950 95 292
    3 A' 3157 2991 0.947 95 293
    4 A' 3129 2954 0.944 95 294
    5 A' 3047 2871 0.942 95 295
    6 A' 1728 1650 0.955 95 296
    7 A' 1515 1470 0.970 95 297
    8 A' 1472 1420 0.965 95 298
    9 A' 1425 1378 0.967 95 299
    10 A' 1337 1297 0.970 95 300
    11 A' 1205 1171 0.972 95 301
    12 A' 953 963 1.010 95 302
    13 A' 940 920 0.979 95 303
    14 A' 424 428 1.011 95 304
    15 A" 3105 2954 0.951 95 305
    16 A" 1502 1443 0.961 95 306
    17 A" 1084 1045 0.964 95 307
    18 A" 1032 991 0.960 95 308
    19 A" 950 912 0.960 95 309
    20 A" 594 578 0.974 95 310
    21 A" 202 174 0.863 95 311

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