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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
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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
SiCl Clorosilylidyne 1 Σ 537 531 0.990 47 48
Cl2 Chlorine diatomic 1 Σg 565 554 0.982 48 49
BeH2 beryllium dihydride 2 Σu 2239 2159 0.964 49 50
    3 Πu 710 698 0.982 49 51
MgH2 magnesium dihydride 2 Σu 1636 1572 0.961 50 52
    3 Πu 441 440 0.998 50 53
BH2 boron dihydride 2 A1 1024 954 0.931 51 54
NH2 Amino radical 1 A1 3391 3219 0.949 52 55
    2 A1 1567 1497 0.955 52 56
    3 B2 3482 3301 0.948 52 57
HCN Hydrogen cyanide 1 Σ 3468 3312 0.955 53 58
    2 Σ 2162 2089 0.966 53 59
    3 Π 741 712 0.961 53 60
HNC hydrogen isocyanide 1 Σ 3857 3653 0.947 54 61
    2 Σ 2087 2029 0.972 54 62
    3 Π 484 477 0.985 54 63
H2O Water 1 A1 3873 3657 0.944 55 64
    2 A1 1677 1595 0.951 55 65
    3 B2 3976 3756 0.945 55 66
LiOH lithium hydroxide 1 Σ 4050 3688 0.910 56 67
    2 Σ 959 871 0.907 56 68
    3 Π 323 257 0.793 56 69
BeOH beryllium monohydroxide 2 A' 1278 1246 0.974 57 70
HCO Formyl radical 1 A' 2725 2434 0.893 58 71
    2 A' 1911 1868 0.978 58 72
    3 A' 1141 1081 0.947 58 73
HNO Nitrosyl hydride 1 A' 2970 2684 0.904 59 74
    2 A' 1653 1565 0.947 59 75
    3 A' 1580 1501 0.950 59 76
HO2 Hydroperoxy radical 1 A' 3719 3436 0.924 60 77
    2 A' 1451 1392 0.959 60 78
    3 A' 1130 1098 0.971 60 79
CO2 Carbon dioxide 1 Σg 1372 1333 0.971 61 80
    2 Σu 2414 2349 0.973 61 81
    3 Πu 678 667 0.984 61 82
N2O Nitrous oxide 1 Σ 2351 2224 0.946 62 83
    2 Σ 1305 1285 0.984 62 84
    3 Π 622 589 0.947 62 85
NaOH sodium hydroxide 1 Σ 3995 3637 0.910 63 86
    2 Σ 572 540 0.945 63 87
    3 Π 227 300 1.319 63 88
H2S Hydrogen sulfide 1 A1 2738 2615 0.955 64 89
    2 A1 1225 1183 0.966 64 90
    3 B2 2751 2626 0.954 64 91
OCS Carbonyl sulfide 1 Σ 2116 2062 0.974 65 92
    2 Σ 874 859 0.983 65 93
    3 Π 536 520 0.970 65 94
SO2 Sulfur dioxide 1 A1 1214 1151 0.948 66 95
    2 A1 535 518 0.968 66 96
    3 B2 1427 1362 0.955 66 97
CS2 Carbon disulfide 1 Σg 678 658 0.970 67 98
    2 Σu 1554 1535 0.988 67 99
    3 Πu 413 397 0.960 67 100
HOF Hypofluorous acid 1 A' 3818 3578 0.937 68 101
    2 A' 1432 1362 0.952 68 102
    3 A' 986 893 0.906 68 103
CF2 Difluoromethylene 1 A1 1271 1225 0.964 69 104
    2 A1 682 667 0.978 69 105
    3 B2 1181 1114 0.944 69 106
FNO Nitrosyl fluoride 1 A' 1881 1844 0.980 70 107
    2 A' 831 766 0.921 70 108
    3 A' 581 520 0.895 70 109
F2O Difluorine monoxide 1 A1 1008 928 0.920 71 110
    2 A1 494 461 0.933 71 111
    3 B2 952 831 0.873 71 112
HOCl hypochlorous acid 1 A' 3851 3609 0.937 72 113
    2 A' 1300 1239 0.953 72 114
    3 A' 765 724 0.947 72 115
ClCN chlorocyanogen 1 Σ 2303 2216 0.962 73 116
    2 Σ 750 744 0.992 73 117
    3 Π 397 378 0.953 73 118
BH3 boron trihydride 2 A2" 1164 1148 0.986 74 119
    3 E' 2703 2602 0.962 74 120
    4 E' 1228 1197 0.974 74 121
C2H2 Acetylene 1 Σg 3533 3374 0.955 75 122
    2 Σg 2040 1974 0.968 75 123
    3 Σu 3429 3289 0.959 75 124
    4 Πg 617 612 0.991 75 125
    5 Πu 766 730 0.954 75 126
NH3 Ammonia 1 A1 3499 3337 0.954 76 127
    2 A1 1110 950 0.856 76 128
    3 E 3623 3444 0.951 76 129
    4 E 1700 1627 0.957 76 130
H2CO Formaldehyde 1 A1 2953 2782 0.942 77 131
    2 A1 1817 1746 0.961 77 132
    3 A1 1557 1500 0.963 77 133
    4 B1 1213 1167 0.962 77 134
    5 B2 3018 2843 0.942 77 135
    6 B2 1287 1249 0.971 77 136
H2O2 Hydrogen peroxide 1 A 3846 3599 0.936 78 137
    2 A 1465 1402 0.957 78 138
    3 A 968 877 0.906 78 139
    4 A 383 371 0.968 78 140
    5 B 3845 3608 0.938 78 141
    6 B 1354 1266 0.935 78 142
HNCO Isocyanic acid 1 A' 3721 3538 0.951 79 143
    2 A' 2328 2269 0.975 79 144
    3 A' 1329 1327 0.999 79 145
    4 A' 832 777 0.933 79 146
    5 A' 569 577 1.014 79 147
    6 A" 641 656 1.024 79 148
HNO2 Nitrous acid 1 A' 3834 3591 0.937 80 149
    2 A' 1782 1700 0.954 80 150
    3 A' 1348 1263 0.937 80 151
    4 A' 877 790 0.901 80 152
    5 A' 662 596 0.899 80 153
    6 A" 573 543 0.948 80 154
H2CS Thioformaldehyde 1 A1 3106 2971 0.956 81 155
    2 A1 1518 1456 0.959 81 156
    3 A1 1092 1059 0.970 81 157
    4 B1 1032 990 0.959 81 158
    5 B2 3194 3025 0.947 81 159
    6 B2 1014 991 0.977 81 160
H2S2 Disulfane 1 A 2701 2556 0.946 82 161
    2 A 913 882 0.966 82 162
    3 A 530 515 0.972 82 163
    4 A 443 417 0.942 82 164
    5 B 2703 2559 0.947 82 165
    6 B 913 878 0.961 82 166
CF2O Carbonic difluoride 1 A1 2007 1928 0.961 83 167
    2 A1 1000 965 0.965 83 168
    3 A1 596 584 0.980 83 169
    4 B1 801 774 0.966 83 170
    5 B2 1318 1249 0.948 83 171
    6 B2 635 626 0.985 83 172
BF3 Borane, trifluoro- 1 A1' 905 888 0.981 84 173
    2 A2" 704 691 0.981 84 174
    3 E' 1503 1449 0.964 84 175
    4 E' 487 480 0.986 84 176
AlF3 Aluminum trifluoride 1 A1' 700 690 0.986 85 177
    2 A2" 303 297 0.981 85 178
    3 E' 967 935 0.967 85 179
    4 E' 247 263 1.067 85 180
CH4 Methane 1 A1 3047 2917 0.957 86 181
    2 E 1581 1534 0.971 86 182
    3 T2 3164 3019 0.954 86 183
    4 T2 1356 1306 0.963 86 184
NH2OH hydroxylamine 1 A' 3893 3650 0.937 87 185
    2 A' 3486 3294 0.945 87 186
    3 A' 1692 1605 0.948 87 187
    4 A' 1435 1353 0.943 87 188
    5 A' 1180 1115 0.945 87 189
    6 A' 972 895 0.921 87 190
    7 A" 3568 3359 0.941 87 191
    8 A" 1352 1295 0.957 87 192
    9 A" 414 386 0.932 87 193
HCOOH Formic acid 1 A' 3808 3570 0.938 88 194
    2 A' 3113 2943 0.945 88 195
    3 A' 1851 1770 0.956 88 196
    4 A' 1431 1387 0.969 88 197
    5 A' 1341 1229 0.917 88 198
    6 A' 1156 1105 0.956 88 199
    7 A' 639 625 0.978 88 200
    8 A" 1081 1033 0.956 88 201
    9 A" 676 638 0.944 88 202
CH3Cl Methyl chloride 1 A1 3096 2966 0.958 89 203
    2 A1 1402 1355 0.966 89 204
    3 A1 757 732 0.967 89 205
    4 E 3195 3042 0.952 89 206
    5 E 1506 1455 0.966 89 207
    6 E 1043 1015 0.973 89 208
C2H4 Ethylene 1 Ag 3176 3026 0.953 90 209
    2 Ag 1700 1623 0.955 90 210
    3 Ag 1386 1342 0.968 90 211
    4 Au 1063 1023 0.962 90 212
    5 B1u 3156 2989 0.947 90 213
    6 B1u 1493 1444 0.967 90 214
    7 B2g 969 940 0.969 90 215
    8 B2u 3262 3105 0.952 90 216
    9 B2u 832 826 0.992 90 217
    10 B3g 3236 3086 0.954 90 218
    11 B3g 1255 1217 0.970 90 219
    12 B3u 986 949 0.963 90 220
CH3OH Methyl alcohol 1 A' 3902 3681 0.943 91 221
    2 A' 3141 3000 0.955 91 222
    3 A' 3026 2844 0.940 91 223
    4 A' 1536 1477 0.962 91 224
    5 A' 1503 1455 0.968 91 225
    6 A' 1404 1345 0.958 91 226
    7 A' 1109 1060 0.956 91 227
    8 A' 1080 1033 0.956 91 228
    9 A" 3080 2960 0.961 91 229
    10 A" 1521 1477 0.971 91 230
    11 A" 1193 1165 0.977 91 231
    12 A" 305 200 0.655 91 232
CH2CCH2 allene 1 A1 3166 3015 0.952 92 233
    2 A1 1507 1443 0.958 92 234
    3 A1 1100 1073 0.975 92 235
    4 B1 884 865 0.978 92 236
    5 B2 3165 3007 0.950 92 237
    6 B2 2050 1957 0.954 92 238
    7 B2 1453 1398 0.962 92 239
    8 E 3247 3086 0.950 92 240
    9 E 1031 999 0.969 92 241
    10 E 882 841 0.954 92 242
    11 E 361 355 0.985 92 243
CH3NH2 methyl amine 1 A' 3530 3361 0.952 93 244
    2 A' 3094 2961 0.957 93 245
    3 A' 3013 2820 0.936 93 246
    4 A' 1684 1623 0.964 93 247
    5 A' 1521 1473 0.968 93 248
    6 A' 1474 1430 0.970 93 249
    7 A' 1198 1130 0.943 93 250
    8 A' 1081 1044 0.966 93 251
    9 A' 883 780 0.884 93 252
    10 A" 3609 3427 0.950 93 253
    11 A" 3129 2985 0.954 93 254
    12 A" 1540 1485 0.964 93 255
    13 A" 1371 1335 0.974 93 256
    14 A" 985     93 257
    15 A" 307 268 0.872 93 258
H2SO4 Sulfuric acid 1 A 3848 3563 0.926 94 259
    2 A 1269 1216 0.958 94 260
    3 A 1188 1136 0.956 94 261
    4 A 876 831 0.949 94 262
    5 A 565 548 0.970 94 263
    6 A 453 422 0.931 94 264
    7 A 390 379 0.971 94 265
    8 A 252 224 0.890 94 266
    9 B 3843 3567 0.928 94 267
    10 B 1523 1452 0.953 94 268
    11 B 1206 1157 0.959 94 269
    12 B 932 882 0.946 94 270
    13 B 576 558 0.969 94 271
    14 B 514 506 0.985 94 272
    15 B 339 288 0.849 94 273
B2H6 Diborane 1 Ag 2637 2530 0.960 95 274
    2 Ag 2198 2088 0.950 95 275
    3 Ag 1224 1183 0.967 95 276
    4 Ag 821 790 0.963 95 277
    5 Au 861 833 0.968 95 278
    6 B1g 2714 2596 0.957 95 279
    7 B1g 952 915 0.962 95 280
    8 B1u 2020 1930 0.956 95 281
    9 B1u 1007 973 0.966 95 282
    10 B2g 1902 1760 0.925 95 283
    11 B2g 904 860 0.952 95 284
    12 B2u 2728 2609 0.956 95 285
    13 B2u 998 949 0.951 95 286
    14 B2u 377 369 0.978 95 287
    15 B3g 1081 1020 0.943 95 288
    16 B3u 2620 2520 0.962 95 289
    17 B3u 1760 1603 0.911 95 290
    18 B3u 1210 1172 0.969 95 291
CH2CHCH3 Propene 1 A' 3248 3090 0.951 96 292
    2 A' 3171 3013 0.950 96 293
    3 A' 3157 2991 0.947 96 294
    4 A' 3129 2954 0.944 96 295
    5 A' 3047 2871 0.942 96 296
    6 A' 1728 1650 0.955 96 297
    7 A' 1515 1470 0.970 96 298
    8 A' 1472 1420 0.965 96 299
    9 A' 1425 1378 0.967 96 300
    10 A' 1337 1297 0.970 96 301
    11 A' 1205 1171 0.972 96 302
    12 A' 953 963 1.010 96 303
    13 A' 940 920 0.979 96 304
    14 A' 424 428 1.011 96 305
    15 A" 3105 2954 0.951 96 306
    16 A" 1502 1443 0.961 96 307
    17 A" 1084 1045 0.964 96 308
    18 A" 1032 991 0.960 96 309
    19 A" 950 912 0.960 96 310
    20 A" 594 578 0.974 96 311
    21 A" 202 174 0.863 96 312

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