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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP4/cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.969 ± 0.036 69 311 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4442 4161 0.937 1 1
LiH Lithium Hydride 1 Σ 1405 1360 0.968 2 2
NaH sodium hydride 1 Σ 1147 1133 0.988 3 3
N2 Nitrogen diatomic 1 Σg 2191 2330 1.063 4 4
BeO beryllium oxide 1 Σ 994 1435 1.443 5 5
CO Carbon monoxide 1 Σ 2009 2143 1.067 6 6
    1 Σ 2391     6 7
MgO magnesium oxide 1 Σ 1148 775 0.675 7 8
CS carbon monosulfide 1 Σ 1168 1272 1.090 8 9
HF Hydrogen fluoride 1 Σ 4167 3961 0.951 9 10
CF Fluoromethylidyne 1 Σ 1301 1286 0.989 10 11
F2 Fluorine diatomic 1 Σg 924 894 0.967 11 12
NaF sodium fluoride 1 Σ 543 529 0.974 12 13
HCl Hydrogen chloride 1 Σ 3011 2886 0.958 13 14
LiCl lithium chloride 1 Σ 637 634 0.995 14 15
CCl carbon monochloride 1 Σ 870 866 0.996 15 16
NaCl Sodium Chloride 1 Σ 353 361 1.023 16 17
Cl2 Chlorine diatomic 1 Σg 550 554 1.008 17 18
MgH2 magnesium dihydride 2 Σu 1645 1572 0.956 18 19
    3 Πu 442 440 0.995 18 20
HCN Hydrogen cyanide 1 Σ 3439 3312 0.963 19 21
    2 Σ 2014 2089 1.037 19 22
    3 Π 705 712 1.010 19 23
HNC hydrogen isocyanide 1 Σ 3824 3653 0.955 20 24
    2 Σ 1960 2029 1.035 20 25
    3 Π 452 477 1.055 20 26
HCP Phosphaethyne 1 Σ 3334 3217 0.965 21 27
    2 Σ 1221 1278 1.047 21 28
    3 Π 673 674 1.003 21 29
H2O Water 1 A1 3834 3657 0.954 22 30
    2 A1 1664 1595 0.959 22 31
    3 B2 3943 3756 0.952 22 32
LiOH lithium hydroxide 1 Σ 3994 3688 0.923 23 33
    2 Σ 956 871 0.911 23 34
    3 Π 318 257 0.807 23 35
HCO Formyl radical 1 A' 2672 2434 0.911 24 36
    2 A' 1862 1868 1.003 24 37
    3 A' 1108 1081 0.976 24 38
HO2 Hydroperoxy radical 1 A' 3671 3436 0.936 25 39
    2 A' 1442 1392 0.965 25 40
    3 A' 1185 1098 0.926 25 41
CO2 Carbon dioxide 1 Σg 1270 1333 1.050 26 42
    2 Σu 2348 2349 1.000 26 43
    3 Πu 634 667 1.051 26 44
NaOH sodium hydroxide 1 Σ 3936 3637 0.924 27 45
    2 Σ 568 540 0.951 27 46
    3 Π 213 300 1.411 27 47
SiO2 silicon dioxide 2 Σu 1358 1416 1.043 28 48
    3 Πu 270 273 1.008 28 49
H2S Hydrogen sulfide 1 A1 2731 2615 0.957 29 50
    2 A1 1204 1183 0.982 29 51
    3 B2 2747 2626 0.956 29 52
OCS Carbonyl sulfide 1 Σ 1998 2062 1.032 30 53
    2 Σ 846 859 1.015 30 54
    3 Π 504 520 1.033 30 55
SO2 Sulfur dioxide 1 A1 1032 1151 1.116 31 56
    2 A1 483 518 1.071 31 57
    3 B2 1252 1362 1.088 31 58
CF2 Difluoromethylene 1 A1 1228 1225 0.997 32 59
    2 A1 664 667 1.005 32 60
    3 B2 1133 1114 0.984 32 61
NF2 Difluoroamino radical 1 A1 1096 1075 0.981 33 62
    2 A1 574 573 0.999 33 63
    3 B2 961 942 0.981 33 64
F2O Difluorine monoxide 1 A1 918 928 1.011 34 65
    2 A1 459 461 1.005 34 66
    3 B2 842 831 0.987 34 67
ClCN chlorocyanogen 1 Σ 2114 2216 1.048 35 68
    2 Σ 730 744 1.019 35 69
    3 Π 376 378 1.006 35 70
ClNO Nitrosyl chloride 1 A' 1758 1800 1.024 36 71
    2 A' 582 596 1.024 36 72
    3 A' 325 332 1.023 36 73
CCl2 dichloromethylene 1 A1 726 730 1.006 37 74
    2 A1 333 335 1.007 37 75
    3 B2 749 758 1.012 37 76
C2H2 Acetylene 1 Σg 3512 3374 0.961 38 77
    2 Σg 1961 1974 1.006 38 78
    3 Σu 3415 3289 0.963 38 79
    4 Πg 566 612 1.081 38 80
    5 Πu 743 730 0.982 38 81
NH3 Ammonia 1 A1 3470 3337 0.962 39 82
    2 A1 1108 950 0.857 39 83
    3 E 3601 3444 0.956 39 84
    4 E 1687 1627 0.964 39 85
C2N2 Cyanogen 1 Σg 2234 2330 1.043 40 86
    2 Σg 840 846 1.007 40 87
    3 Σu 2043 2158 1.056 40 88
    4 Πg 500 503 1.007 40 89
    5 Πu 233 234 1.005 40 90
H2CO Formaldehyde 1 A1 2919 2782 0.953 41 91
    2 A1 1745 1746 1.001 41 92
    3 A1 1532 1500 0.979 41 93
    4 B1 1188 1167 0.982 41 94
    5 B2 2983 2843 0.953 41 95
    6 B2 1266 1249 0.987 41 96
H2O2 Hydrogen peroxide 1 A 3800 3599 0.947 42 97
    2 A 1426 1402 0.983 42 98
    3 A 898 877 0.977 42 99
    4 A 357 371 1.038 42 100
    5 B 3798 3608 0.950 42 101
    6 B 1313 1266 0.964 42 102
HNCO Isocyanic acid 1 A' 3679 3538 0.962 43 103
    2 A' 2270 2269 0.999 43 104
    3 A' 1250 1327 1.061 43 105
    4 A' 819 777 0.948 43 106
    5 A' 554 577 1.042 43 107
    6 A" 608 656 1.079 43 108
HNO2 Nitrous acid 1 A' 3765 3591 0.954 44 109
    2 A' 1641 1700 1.036 44 110
    3 A' 1273 1263 0.992 44 111
    4 A' 796 790 0.992 44 112
    5 A' 569 596 1.046 44 113
    6 A" 582 543 0.933 44 114
H2CS Thioformaldehyde 1 A1 3073 2971 0.967 45 115
    2 A1 1494 1456 0.974 45 116
    3 A1 1061 1059 0.998 45 117
    4 B1 1006 990 0.984 45 118
    5 B2 3165 3025 0.956 45 119
    6 B2 1002 991 0.989 45 120
SO3 Sulfur trioxide 1 A1' 987 1065 1.080 46 121
    2 A2" 469 498 1.063 46 122
    3 E' 1349 1391 1.031 46 123
    4 E' 497 530 1.066 46 124
CF2O Carbonic difluoride 1 A1 1937 1928 0.995 47 125
    2 A1 956 965 1.009 47 126
    3 A1 581 584 1.005 47 127
    4 B1 772 774 1.002 47 128
    5 B2 1259 1249 0.992 47 129
    6 B2 614 626 1.019 47 130
BF3 Borane, trifluoro- 1 A1' 888 888 1.000 48 131
    2 A2" 694 691 0.996 48 132
    3 E' 1479 1449 0.980 48 133
    4 E' 479 480 1.002 48 134
CF3 Trifluoromethyl radical 1 A1 1100 1089 0.990 49 135
    2 A1 706 701 0.993 49 136
    3 E 1282 1260 0.983 49 137
    4 E 509 509 0.998 49 138
NF3 Nitrogen trifluoride 1 A1 1026 1032 1.006 50 139
    2 A1 648 647 0.999 50 140
    3 E 905 907 1.002 50 141
    4 E 491 492 1.003 50 142
PF3 Phosphorus trifluoride 1 A1 889 892 1.004 51 143
    2 A1 478 487 1.020 51 144
    3 E 864 860 0.995 51 145
    4 E 340 344 1.011 51 146
PCl3 Phosphorus trichloride 1 A1 516 504 0.977 52 147
    2 A1 257 252 0.981 52 148
    3 E 508 482 0.949 52 149
    4 E 185 198 1.068 52 150
CH4 Methane 1 A1 3039 2917 0.960 53 151
    2 E 1572 1534 0.976 53 152
    3 T2 3163 3019 0.955 53 153
    4 T2 1343 1306 0.972 53 154
CH2NH Methanimine 1 A' 3439 3263 0.949 54 155
    2 A' 3152 3024 0.959 54 156
    3 A' 3049 2914 0.956 54 157
    4 A' 1660 1638 0.987 54 158
    5 A' 1477 1452 0.983 54 159
    6 A' 1379 1344 0.975 54 160
    7 A' 1069 1058 0.990 54 161
    8 A" 1165 1127 0.968 54 162
    9 A" 1081 1061 0.982 54 163
HNO3 Nitric acid 1 A' 3730 3550 0.952 55 164
    2 A' 1771 1708 0.965 55 165
    3 A' 1328 1331 1.002 55 166
    4 A' 1286 1325 1.030 55 167
    5 A' 857 879 1.025 55 168
    6 A' 631 647 1.025 55 169
    7 A' 569 579 1.017 55 170
    8 A" 759 762 1.004 55 171
    9 A" 486 456 0.938 55 172
C3O2 Carbon suboxide 1 Σg 2123 2196 1.034 56 173
    2 Σg 742 786 1.060 56 174
    3 Σu 2367 2258 0.954 56 175
    4 Σu 1527 1573 1.030 56 176
    5 Πg 557 573 1.029 56 177
    6 Πu 508 550 1.083 56 178
    7 Πu 53 61 1.150 56 179
CH3F Methyl fluoride 1 A1 3047 2930 0.962 57 180
    2 A1 1498 1464 0.977 57 181
    3 A1 1081 1049 0.970 57 182
    4 E 3138 3006 0.958 57 183
    5 E 1507 1467 0.973 57 184
    6 E 1205 1182 0.981 57 185
CHF3 Methane, trifluoro- 1 A1 3162 3036 0.960 58 186
    2 A1 1148 1117 0.973 58 187
    3 A1 702 700 0.997 58 188
    4 E 1414 1372 0.970 58 189
    5 E 1185 1152 0.972 58 190
    6 E 509 507 0.995 58 191
CF4 Carbon tetrafluoride 1 A1 908 909 1.001 59 192
    2 E 435 435 1.000 59 193
    3 T2 1302 1283 0.986 59 194
    4 T2 632 631 0.998 59 195
SiF4 Silicon tetrafluoride 1 A1 783 800 1.021 60 196
    2 E 257 268 1.041 60 197
    3 T2 1026 1032 1.006 60 198
    4 T2 381 389 1.022 60 199
C2H4 Ethylene 1 Ag 3162 3026 0.957 61 200
    2 Ag 1666 1623 0.974 61 201
    3 Ag 1368 1342 0.981 61 202
    4 Au 1054 1023 0.970 61 203
    5 B1u 3143 2989 0.951 61 204
    6 B1u 1477 1444 0.978 61 205
    7 B2g 942 940 0.997 61 206
    8 B2u 3253 3105 0.954 61 207
    9 B2u 819 826 1.008 61 208
    10 B3g 3226 3086 0.957 61 209
    11 B3g 1240 1217 0.982 61 210
    12 B3u 969 949 0.980 61 211
C4H2 Diacetylene 6 Πg 609 627 1.030 62 212
    7 Πg 475 482 1.016 62 213
    8 Πu 616 630 1.023 62 214
    9 Πu 227 231 1.018 62 215
N2H4 Hydrazine 1 A 3574 3398 0.951 63 216
    2 A 3474 3329 0.958 63 217
    3 A 1687 1642 0.973 63 218
    4 A 1346 1275 0.948 63 219
    5 A 1125 1076 0.957 63 220
    6 A 852 780 0.915 63 221
    7 A 400 377 0.943 63 222
    8 B 3579 3350 0.936 63 223
    9 B 3464 3314 0.957 63 224
    10 B 1674 1628 0.973 63 225
    11 B 1311 1275 0.972 63 226
    12 B 1046 966 0.924 63 227
C4N2 2-Butynedinitrile 1 Σg 2229 2290 1.027 64 228
    2 Σg 2022 2119 1.048 64 229
    3 Σg 590 692 1.172 64 230
    4 Σu 2141 2241 1.047 64 231
    5 Σu 1136 1154 1.016 64 232
    6 Πg 501 504 1.005 64 233
    7 Πg 266 263 0.990 64 234
    8 Πu 476 472 0.992 64 235
    9 Πu 110 107 0.977 64 236
C2H6 Ethane 1 A1g 3042 2954 0.971 65 237
    2 A1g 1425 1388 0.974 65 238
    3 A1g 1014 995 0.981 65 239
    4 A1u 310 289 0.932 65 240
    5 A2u 3042 2896 0.952 65 241
    6 A2u 1405 1379 0.981 65 242
    7 Eg 3105 2969 0.956 65 243
    8 Eg 1512 1468 0.971 65 244
    9 Eg 1224 1190 0.972 65 245
    10 Eu 3128 2985 0.954 65 246
    11 Eu 1513 1469 0.971 65 247
    12 Eu 820 822 1.002 65 248
C3H6 Cyclopropane 1 A1' 3159 3038 0.962 66 249
    2 A1' 1525 1479 0.970 66 250
    3 A1' 1214 1188 0.979 66 251
    4 A1" 1161 1126 0.970 66 252
    5 A2' 1085 1070 0.986 66 253
    6 A2" 3254 3103 0.954 66 254
    7 A2" 856 854 0.997 66 255
    8 E' 3149 3025 0.961 66 256
    9 E' 1476 1438 0.974 66 257
    10 E' 1057 1029 0.974 66 258
    11 E' 891 866 0.972 66 259
    12 E" 3235 3082 0.953 66 260
    13 E" 1216 1188 0.977 66 261
    14 E" 739 739 1.000 66 262
CH3CH2OH Ethanol 1 A' 3843 3653 0.951 67 263
    2 A' 3130 2984 0.953 67 264
    3 A' 3047 2939 0.965 67 265
    4 A' 3002 2900 0.966 67 266
    5 A' 1536 1490 0.970 67 267
    6 A' 1508 1464 0.971 67 268
    7 A' 1464 1412 0.965 67 269
    8 A' 1401 1371 0.979 67 270
    9 A' 1280 1256 0.981 67 271
    10 A' 1115 1091 0.978 67 272
    11 A' 1048 1028 0.980 67 273
    12 A' 906 888 0.980 67 274
    13 A' 411 417 1.012 67 275
    14 A" 3135 2991 0.954 67 276
    15 A" 3038 2910 0.958 67 277
    16 A" 1490 1446 0.971 67 278
    17 A" 1304 1275 0.978 67 279
    18 A" 1184 1161 0.980 67 280
    19 A" 818 812 0.993 67 281
    20 A" 283 251 0.887 67 282
    21 A" 237 200 0.844 67 283
CH3CH2SH ethanethiol 1 A' 3124 2966 0.949 68 284
    2 A' 3070 2872 0.936 68 285
    3 A' 3043 2872 0.944 68 286
    4 A' 2717 2580 0.950 68 287
    5 A' 1509 1453 0.963 68 288
    6 A' 1495 1453 0.972 68 289
    7 A' 1411 1385 0.982 68 290
    8 A' 1299 1309 1.008 68 291
    9 A' 1114 1097 0.985 68 292
    10 A' 1001 978 0.977 68 293
    11 A' 859 870 1.013 68 294
    12 A' 686 660 0.962 68 295
    13 A' 301 332 1.103 68 296
    14 A" 3135 2966 0.946 68 297
    15 A" 3113 2930 0.941 68 298
    16 A" 1500 1453 0.969 68 299
    17 A" 1271 1269 0.999 68 300
    18 A" 1045 1049 1.004 68 301
    19 A" 788 745 0.945 68 302

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.

40 140 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 120 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 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 20 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