return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 4401 0.998 1 1
LiH Lithium Hydride 1 Σ 1395 1405 1.008 2 2
Li2 Lithium diatomic 1 Σg 345 351 1.019 3 3
Na2 Sodium diatomic 1 Σg 152 159 1.049 4 4
BeH beryllium monohydride 1 Σ 2047 2061 1.007 5 5
MgH magnesium monohydride 1 Σ 1497 1493 0.997 6 6
BH Boron monohydride 1 Σ 2360 2367 1.003 7 7
AlH aluminum monohydride 1 Σ 1684 1682 0.999 8 8
CH Methylidyne 1 Σ 2852 2861 1.003 9 9
C2 Carbon diatomic 1 Σg 1854 1855 1.001 10 10
SiH Silylidyne 1 Σ 2041 2043 1.001 11 11
NH Imidogen 1 Σ 3292 3283 0.997 12 12
    1 Σ 3351 3314 0.989 12 13
N2 Nitrogen diatomic 1 Σg 2409 2359 0.979 13 14
PH phosphorus monohydride 1 sg 2394 2415 1.009 14 15
CP Carbon monophosphide 1 Σ 1274 1240 0.973 15 16
PN Phosphorus mononitride 1 Σ 1379 1337 0.970 16 17
P2 Phosphorus diatomic 1 Σg 806 781 0.969 17 18
OH Hydroxyl radical 1 Σ 3772 3738 0.991 18 19
LiO lithium oxide 1 Σ 817 815 0.997 19 20
BO boron monoxide 1 Σ 1892 1885 0.996 20 21
CO Carbon monoxide 1 Σ 2187 2170 0.992 21 22
NaO sodium monoxide 1 Σ 487 492 1.011 22 23
MgO magnesium oxide 1 Σ 719 785 1.092 23 24
SiO Silicon monoxide 1 Σ 1248 1242 0.995 24 25
BeS beryllium sulfide 1 Σ 998 998 1.000 25 26
BS boron sulfide 1 Σ 1188 1180 0.993 26 27
CS carbon monosulfide 1 Σ 1291 1285 0.995 27 28
SO Sulfur monoxide 1 Σ 1192 1151 0.966 28 29
    1 Σ 1149 1069 0.930 28 30
MgS magnesium sulfide 1 Σ 518 529 1.022 29 31
AlS Aluminum sulfide 1 Σ 594 617 1.039 30 32
SiS silicon monosulfide 1 Σ 756 750 0.991 31 33
S2 Sulfur diatomic 1 Σg 743 726 0.977 32 34
HF Hydrogen fluoride 1 Σ 4202 4138 0.985 33 35
LiF lithium fluoride 1 Σ 911 911 1.000 34 36
BeF Beryllium monofluoride 1 Σ 1264 1247 0.987 35 37
CF Fluoromethylidyne 1 Σ 1328 1308 0.985 36 38
NF nitrogen fluoride 1 Σ 1166 1141 0.978 37 39
F2 Fluorine diatomic 1 Σg 1009 917 0.909 38 40
NaF sodium fluoride 1 Σ 550 536 0.975 39 41
MgF Magnesium monofluoride 1 Σ 727 712 0.979 40 42
AlF Aluminum monofluoride 1 Σ 799 802 1.005 41 43
SiF silicon monofluoride 1 Σ 861 857 0.996 42 44
HCl Hydrogen chloride 1 Σ 3026 2991 0.988 43 45
BCl boron monochloride 1 Σ 842 840 0.998 44 46
ClO Monochlorine monoxide 1 Σ 844 854 1.011 45 47
ClF Chlorine monofluoride 1 Σ 804 783 0.975 46 48
Cl2 Chlorine diatomic 1 Σg 565 560 0.991 47 49
BeH2 beryllium dihydride 2 Σu 2239 2159 0.964 48 50
    3 Πu 710 698 0.982 48 51
MgH2 magnesium dihydride 2 Σu 1636 1572 0.961 49 52
    3 Πu 441 440 0.998 49 53
BH2 boron dihydride 2 A1 1024 954 0.931 50 54
NH2 Amino radical 1 A1 3391 3219 0.949 51 55
    2 A1 1567 1497 0.955 51 56
    3 B2 3482 3301 0.948 51 57
HCN Hydrogen cyanide 1 Σ 3468 3312 0.955 52 58
    2 Σ 2162 2089 0.966 52 59
    3 Π 741 712 0.961 52 60
HNC hydrogen isocyanide 1 Σ 3857 3653 0.947 53 61
    2 Σ 2087 2029 0.972 53 62
    3 Π 484 477 0.985 53 63
H2O Water 1 A1 3873 3657 0.944 54 64
    2 A1 1677 1595 0.951 54 65
    3 B2 3976 3756 0.945 54 66
LiOH lithium hydroxide 1 Σ 4050 3688 0.910 55 67
    2 Σ 959 871 0.907 55 68
    3 Π 323 257 0.793 55 69
BeOH beryllium hydroxide 2 A' 1278 1246 0.974 56 70
HCO Formyl radical 1 A' 2725 2434 0.893 57 71
    2 A' 1911 1868 0.978 57 72
    3 A' 1141 1081 0.947 57 73
HNO Nitrosyl hydride 1 A' 2970 2684 0.904 58 74
    2 A' 1653 1565 0.947 58 75
    3 A' 1580 1501 0.950 58 76
HO2 Hydroperoxy radical 1 A' 3719 3436 0.924 59 77
    2 A' 1451 1392 0.959 59 78
    3 A' 1130 1098 0.971 59 79
CO2 Carbon dioxide 1 Σg 1372 1333 0.971 60 80
    2 Σu 2414 2349 0.973 60 81
    3 Πu 678 667 0.984 60 82
N2O Nitrous oxide 1 Σ 2351 2282 0.971 61 83
    2 Σ 1305 1298 0.995 61 84
    3 Π 622 596 0.958 61 85
NaOH sodium hydroxide 1 Σ 3995 3637 0.910 62 86
    2 Σ 572 540 0.945 62 87
    3 Π 227 300 1.319 62 88
H2S Hydrogen sulfide 1 A1 2738 2615 0.955 63 89
    2 A1 1225 1183 0.966 63 90
    3 B2 2751 2626 0.954 63 91
OCS Carbonyl sulfide 1 Σ 2116 2062 0.974 64 92
    2 Σ 873 859 0.984 64 93
    3 Π 536 520 0.970 64 94
SO2 Sulfur dioxide 1 A1 1214 1151 0.948 65 95
    2 A1 535 518 0.968 65 96
    3 B2 1427 1362 0.955 65 97
CS2 Carbon disulfide 1 Σg 678 658 0.970 66 98
    2 Σu 1554 1535 0.988 66 99
    3 Πu 413 397 0.960 66 100
HOF Hypofluorous acid 1 A' 3818 3537 0.926 67 101
    2 A' 1432 1393 0.973 67 102
    3 A' 986 886 0.898 67 103
CF2 Difluoromethylene 1 A1 1271 1225 0.964 68 104
    2 A1 682 667 0.978 68 105
    3 B2 1181 1114 0.944 68 106
FNO Nitrosyl fluoride 1 A' 1881 1844 0.980 69 107
    2 A' 831 766 0.921 69 108
    3 A' 581 520 0.895 69 109
F2O Difluorine monoxide 1 A1 1008 928 0.920 70 110
    2 A1 494 461 0.933 70 111
    3 B2 952 831 0.873 70 112
HOCl hypochlorous acid 1 A' 3851 3609 0.937 71 113
    2 A' 1300 1239 0.953 71 114
    3 A' 765 724 0.947 71 115
ClCN chlorocyanogen 1 Σ 2303 2216 0.962 72 116
    2 Σ 750 744 0.992 72 117
    3 Π 397 378 0.953 72 118
BH3 boron trihydride 2 A2" 1164 1148 0.986 73 119
    3 E' 2703 2602 0.962 73 120
    4 E' 1228 1197 0.974 73 121
C2H2 Acetylene 1 Σg 3533 3374 0.955 74 122
    2 Σg 2040 1974 0.968 74 123
    3 Σu 3429 3289 0.959 74 124
    4 Πg 617 612 0.991 74 125
    5 Πu 766 730 0.954 74 126
NH3 Ammonia 1 A1 3499 3337 0.954 75 127
    2 A1 1110 950 0.856 75 128
    3 E 3623 3444 0.951 75 129
    4 E 1700 1627 0.957 75 130
H2CO Formaldehyde 1 A1 2953 2782 0.942 76 131
    2 A1 1817 1746 0.961 76 132
    3 A1 1557 1500 0.963 76 133
    4 B1 1213 1167 0.962 76 134
    5 B2 3018 2843 0.942 76 135
    6 B2 1287 1249 0.971 76 136
H2O2 Hydrogen peroxide 1 A 3846 3599 0.936 77 137
    2 A 1465 1402 0.957 77 138
    3 A 968 877 0.906 77 139
    4 A 383 371 0.968 77 140
    5 B 3845 3608 0.938 77 141
    6 B 1354 1266 0.935 77 142
HNCO Isocyanic acid 1 A' 3721 3538 0.951 78 143
    2 A' 2328 2269 0.975 78 144
    3 A' 1329 1327 0.999 78 145
    4 A' 832 777 0.933 78 146
    5 A' 569 577 1.014 78 147
    6 A" 641 656 1.024 78 148
HNO2 Nitrous acid 1 A' 3834 3591 0.937 79 149
    2 A' 1782 1700 0.954 79 150
    3 A' 1348 1263 0.937 79 151
    4 A' 877 790 0.901 79 152
    5 A' 662 596 0.899 79 153
    6 A" 573 543 0.948 79 154
H2CS Thioformaldehyde 1 A1 3106 2971 0.956 80 155
    2 A1 1518 1456 0.959 80 156
    3 A1 1092 1059 0.970 80 157
    4 B1 1032 990 0.959 80 158
    5 B2 3194 3025 0.947 80 159
    6 B2 1014 991 0.977 80 160
H2S2 Disulfane 1 A 2701 2556 0.946 81 161
    2 A 913 882 0.966 81 162
    3 A 530 515 0.972 81 163
    4 A 443 417 0.942 81 164
    5 B 2703 2559 0.947 81 165
    6 B 913 878 0.961 81 166
CF2O Carbonic difluoride 1 A1 2007 1928 0.961 82 167
    2 A1 1000 965 0.965 82 168
    3 A1 596 584 0.980 82 169
    4 B1 801 774 0.966 82 170
    5 B2 1318 1249 0.948 82 171
    6 B2 635 626 0.985 82 172
BF3 Borane, trifluoro- 1 A1' 905 888 0.981 83 173
    2 A2" 704 691 0.981 83 174
    3 E' 1503 1449 0.964 83 175
    4 E' 487 480 0.986 83 176
AlF3 Aluminum trifluoride 1 A1' 700 690 0.986 84 177
    2 A2" 303 297 0.981 84 178
    3 E' 967 935 0.967 84 179
    4 E' 247 263 1.067 84 180
CH4 Methane 1 A1 3047 2917 0.957 85 181
    2 E 1581 1534 0.971 85 182
    3 T2 3164 3019 0.954 85 183
    4 T2 1356 1306 0.963 85 184
NH2OH hydroxylamine 1 A' 3893 3650 0.937 86 185
    2 A' 3486 3294 0.945 86 186
    3 A' 1692 1605 0.948 86 187
    4 A' 1435 1353 0.943 86 188
    5 A' 1180 1115 0.945 86 189
    6 A' 972 895 0.921 86 190
    7 A" 3568 3359 0.941 86 191
    8 A" 1352 1295 0.957 86 192
    9 A" 414 386 0.932 86 193
HCOOH Formic acid 1 A' 3808 3570 0.938 87 194
    2 A' 3113 2943 0.945 87 195
    3 A' 1851 1770 0.956 87 196
    4 A' 1431 1387 0.969 87 197
    5 A' 1341 1229 0.917 87 198
    6 A' 1156 1105 0.956 87 199
    7 A' 639 625 0.978 87 200
    8 A" 1081 1033 0.956 87 201
    9 A" 676 638 0.944 87 202
CH3Cl Methyl chloride 1 A1 3096 2966 0.958 88 203
    2 A1 1402 1355 0.966 88 204
    3 A1 757 732 0.967 88 205
    4 E 3195 3042 0.952 88 206
    5 E 1506 1455 0.966 88 207
    6 E 1043 1015 0.973 88 208
C2H4 Ethylene 1 Ag 3176 3026 0.953 89 209
    2 Ag 1700 1623 0.955 89 210
    3 Ag 1386 1342 0.968 89 211
    4 Au 1063 1023 0.962 89 212
    5 B1u 3156 2989 0.947 89 213
    6 B1u 1493 1444 0.967 89 214
    7 B2g 969 940 0.969 89 215
    8 B2u 3262 3105 0.952 89 216
    9 B2u 832 826 0.992 89 217
    10 B3g 3236 3086 0.954 89 218
    11 B3g 1255 1217 0.970 89 219
    12 B3u 986 949 0.963 89 220
CH3OH Methyl alcohol 1 A' 3902 3681 0.943 90 221
    2 A' 3141 3000 0.955 90 222
    3 A' 3026 2844 0.940 90 223
    4 A' 1536 1477 0.962 90 224
    5 A' 1503 1455 0.968 90 225
    6 A' 1404 1345 0.958 90 226
    7 A' 1109 1060 0.956 90 227
    8 A' 1080 1033 0.956 90 228
    9 A" 3080 2960 0.961 90 229
    10 A" 1521 1477 0.971 90 230
    11 A" 1193 1165 0.977 90 231
    12 A" 305 200 0.655 90 232
CH2CCH2 allene 1 A1 3166 3015 0.952 91 233
    2 A1 1507 1443 0.958 91 234
    3 A1 1100 1073 0.975 91 235
    4 B1 884 865 0.978 91 236
    5 B2 3165 3007 0.950 91 237
    6 B2 2050 1957 0.954 91 238
    7 B2 1453 1398 0.962 91 239
    8 E 3247 3086 0.950 91 240
    9 E 1031 999 0.969 91 241
    10 E 882 841 0.954 91 242
    11 E 361 355 0.985 91 243
CH3NH2 methyl amine 1 A' 3530 3361 0.952 92 244
    2 A' 3094 2961 0.957 92 245
    3 A' 3013 2820 0.936 92 246
    4 A' 1684 1623 0.964 92 247
    5 A' 1521 1473 0.968 92 248
    6 A' 1474 1430 0.970 92 249
    7 A' 1198 1130 0.943 92 250
    8 A' 1081 1044 0.966 92 251
    9 A' 883 780 0.884 92 252
    10 A" 3609 3427 0.950 92 253
    11 A" 3129 2985 0.954 92 254
    12 A" 1540 1485 0.964 92 255
    13 A" 1371 1335 0.974 92 256
    14 A" 985     92 257
    15 A" 307 268 0.872 92 258
H2SO4 Sulfuric acid 1 A 3848 3563 0.926 93 259
    2 A 1269 1216 0.958 93 260
    3 A 1188 1136 0.956 93 261
    4 A 876 831 0.949 93 262
    5 A 565 548 0.970 93 263
    6 A 453 422 0.931 93 264
    7 A 390 379 0.971 93 265
    8 A 252 224 0.890 93 266
    9 B 3843 3567 0.928 93 267
    10 B 1523 1452 0.953 93 268
    11 B 1206 1157 0.959 93 269
    12 B 932 882 0.946 93 270
    13 B 576 558 0.969 93 271
    14 B 514 506 0.985 93 272
    15 B 339 288 0.849 93 273
B2H6 Diborane 1 Ag 2637 2524 0.957 94 274
    2 Ag 2198 2104 0.957 94 275
    3 Ag 1224 1180 0.964 94 276
    4 Ag 821 794 0.968 94 277
    5 Au 861 833 0.968 94 278
    6 B1g 2714 2591 0.955 94 279
    7 B1g 952 915 0.962 94 280
    8 B1u 2020 1915 0.948 94 281
    9 B1u 1007 973 0.966 94 282
    10 B2g 1902 1768 0.929 94 283
    11 B2g 904 850 0.941 94 284
    12 B2u 2728 2612 0.958 94 285
    13 B2u 998 950 0.952 94 286
    14 B2u 377 368 0.976 94 287
    15 B3g 1081 1012 0.936 94 288
    16 B3u 2620 2525 0.964 94 289
    17 B3u 1760 1602 0.910 94 290
    18 B3u 1210 1177 0.973 94 291
CH2CHCH3 Propene 1 A' 3248 3090 0.951 95 292
    2 A' 3171 3013 0.950 95 293
    3 A' 3157 2991 0.947 95 294
    4 A' 3129 2954 0.944 95 295
    5 A' 3047 2871 0.942 95 296
    6 A' 1728 1650 0.955 95 297
    7 A' 1515 1470 0.970 95 298
    8 A' 1472 1420 0.965 95 299
    9 A' 1425 1378 0.967 95 300
    10 A' 1337 1297 0.970 95 301
    11 A' 1205 1171 0.972 95 302
    12 A' 953 963 1.010 95 303
    13 A' 940 920 0.979 95 304
    14 A' 424 428 1.011 95 305
    15 A" 3105 2954 0.951 95 306
    16 A" 1502 1443 0.961 95 307
    17 A" 1084 1045 0.964 95 308
    18 A" 1032 991 0.960 95 309
    19 A" 950 912 0.960 95 310
    20 A" 594 578 0.974 95 311
    21 A" 202 174 0.863 95 312

How do we calculate the scaling factor? 2015 08 03 12:34

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