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III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at MP2=FULL/aug-cc-pVDZ
Scale factor How many Source
Molecules Vibrations
0.969 ± 0.049 143 357 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2980 2782 0.933 1 1
    2 A1 1731 1746 1.008 1 2
    3 A1 1529 1500 0.981 1 3
    4 B1 1190 1167 0.981 1 4
    5 B2 3064 2843 0.928 1 5
    6 B2 1254 1249 0.996 1 6
CH4 Methane 1 A1 3068 2917 0.951 2 7
    2 E 1553 1534 0.988 2 8
    3 T2 3214 3019 0.939 2 9
    4 T2 1325 1306 0.985 2 10
C2H2 Acetylene 1 Σg 3526 3374 0.957 3 11
    2 Σg 1950 1974 1.013 3 12
    3 Σu 3436 3289 0.957 3 13
    4 Πg 414 612 1.478 3 14
    5 Πu 708 730 1.031 3 15
HCN Hydrogen cyanide 1 Σ 3463 3312 0.956 4 16
    2 Σ 1995 2089 1.047 4 17
    3 Π 709 712 1.004 4 18
HNCO Isocyanic acid 1 A' 3684 3538 0.960 5 19
    2 A' 2296 2269 0.988 5 20
    3 A' 1281 1327 1.036 5 21
    4 A' 818 777 0.949 5 22
    5 A' 565 577 1.022 5 23
    6 A" 621 656 1.057 5 24
CS2 Carbon disulfide 1 Σg 672 658 0.979 6 25
    2 Σu 1611 1535 0.953 6 26
    3 Πu 368 397 1.079 6 27
CCl2O Phosgene 1 A1 1798 1827 1.016 7 28
    2 A1 572 567 0.992 7 29
    3 A1 306 285 0.931 7 30
    4 B1 577 580 1.005 7 31
    5 B2 843 849 1.007 7 32
    6 B2 441 440 0.998 7 33
CO2 Carbon dioxide 1 Σg 1307 1333 1.020 8 34
    2 Σu 2382 2349 0.986 8 35
    3 Πu 656 667 1.016 8 36
CF2O Carbonic difluoride 1 A1 1931 1928 0.998 9 37
    2 A1 934 965 1.033 9 38
    3 A1 564 584 1.036 9 39
    4 B1 768 774 1.008 9 40
    5 B2 1202 1249 1.039 9 41
    6 B2 600 626 1.043 9 42
C2N2 Cyanogen 1 Σg 2223 2330 1.048 10 43
    2 Σg 856 846 0.988 10 44
    3 Σu 2019 2158 1.069 10 45
    4 Πg 508 503 0.991 10 46
    5 Πu 235 234 0.996 10 47
OCS Carbonyl sulfide 1 Σ 2067 2062 0.997 11 48
    2 Σ 883 859 0.973 11 49
    3 Π 516 520 1.008 11 50
ClCN chlorocyanogen 1 Σ 2112 2216 1.049 12 51
    2 Σ 745 744 0.999 12 52
    3 Π 377 378 1.004 12 53
CO Carbon monoxide 1 Σ 2076 2170 1.045 13 54
H2CS Thioformaldehyde 1 A1 3114 2971 0.954 14 55
    2 A1 1491 1456 0.976 14 56
    3 A1 1093 1059 0.969 14 57
    4 B1 1025 990 0.966 14 58
    5 B2 3214 3025 0.941 14 59
    6 B2 1009 991 0.982 14 60
BeO beryllium oxide 1 Σ 1340 1457 1.088 15 61
MgO magnesium oxide 1 Σ 1001 785 0.785 16 62
LiOH lithium hydroxide 1 Σ 4001 3688 0.922 17 63
    2 Σ 971 871 0.897 17 64
    3 Π 386 257 0.665 17 65
NaOH sodium hydroxide 1 Σ 3962 3637 0.918 18 66
    2 Σ 581 540 0.929 18 67
    3 Π 341 300 0.879 18 68
H2 Hydrogen diatomic 1 Σg 4460 4401 0.987 19 69
CCl2 dichloromethylene 1 A1 744 730 0.982 20 70
    2 A1 345 335 0.972 20 71
    3 B2 762 758 0.995 20 72
CN Cyano radical 1 Σ 2843 2069 0.728 21 73
CF2 Difluoromethylene 1 A1 1198 1225 1.023 22 74
    2 A1 647 667 1.030 22 75
    3 B2 1066 1114 1.045 22 76
CF3 Trifluoromethyl radical 1 A1 1071 1089 1.017 23 77
    2 A1 682 701 1.027 23 78
    3 E 1232 1260 1.023 23 79
    4 E 491 509 1.036 23 80
HCO Formyl radical 1 A' 2754 2434 0.884 24 81
    2 A' 1897 1868 0.985 24 82
    3 A' 1103 1081 0.980 24 83
ClNO Nitrosyl chloride 1 A' 1881 1800 0.957 25 84
    2 A' 568 596 1.048 25 85
    3 A' 322 332 1.030 25 86
CS carbon monosulfide 1 Σ 1286 1285 0.999 26 87
HO2 Hydroperoxy radical 1 A' 3646 3436 0.942 27 88
    2 A' 1451 1392 0.959 27 89
    3 A' 1197 1098 0.917 27 90
CH Methylidyne 1 Σ 2935 2861 0.975 28 91
OH Hydroxyl radical 1 Σ 3768 3738 0.992 29 92
NF2 Difluoroamino radical 1 A1 1098 1075 0.979 30 93
    2 A1 568 573 1.009 30 94
    3 B2 944 942 0.999 30 95
CF Fluoromethylidyne 1 Σ 1233 1308 1.060 31 96
CCl carbon monochloride 1 Σ 877 877 1.000 32 97
HCP HCP 1 Σ 3363 3217 0.957 33 98
    2 Σ 1226 1278 1.042 33 99
    3 Π 648 674 1.040 33 100
HNC hydrogen isocyanide 1 Σ 3802 3653 0.961 34 101
    2 Σ 1992 2029 1.019 34 102
    3 Π 454 477 1.052 34 103
SO2 Sulfur dioxide 1 A1 1027 1151 1.121 35 104
    2 A1 465 518 1.113 35 105
    3 B2 1213 1362 1.123 35 106
SO3 Sulfur trioxide 1 A1' 979 1065 1.088 36 107
    2 A2" 456 498 1.093 36 108
    3 E' 1331 1391 1.045 36 109
    4 E' 472 530 1.123 36 110
AlCl3 Aluminum trichloride 1 A1' 377 375 0.994 37 111
    2 A2" 212 183 0.862 37 112
    3 E' 617 595 0.964 37 113
    4 E' 143 150 1.050 37 114
LiCl lithium chloride 1 Σ 620 643 1.038 38 115
C2Cl2 dichloroacetylene 1 Σg 2238 2234 0.998 39 116
    2 Σg 477 477 1.001 39 117
    3 Σu 1008 988 0.980 39 118
    4 Πg 156 333 2.138 39 119
    5 Πu 168 172 1.022 39 120
LiH Lithium Hydride 1 Σ 1495 1405 0.940 40 121
SiO2 silicon dioxide 2 Σu 1362 1416 1.040 41 122
    3 Πu 277 273 0.983 41 123
BF3 Borane, trifluoro- 1 A1' 841 888 1.055 42 124
    2 A2" 710 691 0.974 42 125
    3 E' 1400 1449 1.035 42 126
    4 E' 458 480 1.049 42 127
NaH sodium hydride 1 Σ 1177 1172 0.996 43 128
HCl Hydrogen chloride 1 Σ 3029 2991 0.988 44 129
NaCl Sodium Chloride 1 Σ 343 365 1.064 45 130
HF Hydrogen fluoride 1 Σ 4083 4138 1.014 46 131
NH3 Ammonia 1 A1 3478 3337 0.959 47 132
    2 A1 1050 950 0.905 47 133
    3 E 3633 3444 0.948 47 134
    4 E 1652 1627 0.985 47 135
NaF sodium fluoride 1 Σ 530 536 1.011 48 136
MgH2 magnesium dihydride 2 Σu 1620 1572 0.970 49 137
    3 Πu 452 440 0.973 49 138
PCl3 Phosphorus trichloride 1 A1 509 504 0.990 50 139
    2 A1 251 252 1.002 50 140
    3 E 492 482 0.979 50 141
    4 E 182 198 1.086 50 142
H2O2 Hydrogen peroxide 1 A 3770 3599 0.955 51 143
    2 A 1415 1402 0.991 51 144
    3 A 881 877 0.995 51 145
    4 A 394 371 0.941 51 146
    5 B 3772 3608 0.957 51 147
    6 B 1310 1266 0.966 51 148
N2 Nitrogen diatomic 1 Σg 2162 2359 1.091 52 149
H2O Water 1 A1 3805 3657 0.961 53 150
    2 A1 1623 1595 0.983 53 151
    3 B2 3940 3756 0.953 53 152
F2 Fluorine diatomic 1 Σg 935 917 0.981 54 153
Cl2 Chlorine diatomic 1 Σg 537 560 1.042 55 154
HNO2 Nitrous acid 1 A' 3738 3591 0.961 56 155
    2 A' 1663 1700 1.022 56 156
    3 A' 1281 1263 0.986 56 157
    4 A' 783 790 1.009 56 158
    5 A' 570 596 1.044 56 159
    6 A" 588 543 0.924 56 160
H2S Hydrogen sulfide 1 A1 2764 2615 0.946 57 161
    2 A1 1197 1183 0.988 57 162
    3 B2 2790 2626 0.941 57 163
F2O Difluorine monoxide 1 A1 925 928 1.003 58 164
    2 A1 460 461 1.001 58 165
    3 B2 843 831 0.986 58 166
NF3 Nitrogen trifluoride 1 A1 1026 1032 1.006 59 167
    2 A1 646 647 1.002 59 168
    3 E 887 907 1.023 59 169
    4 E 487 492 1.011 59 170
PF3 Phosphorus trifluoride 1 A1 859 892 1.038 60 171
    2 A1 433 487 1.124 60 172
    3 E 833 860 1.033 60 173
    4 E 308 344 1.115 60 174
AlF3 Aluminum trifluoride 1 A1' 660 690 1.045 61 175
    2 A2" 292 297 1.017 61 176
    3 E' 917 935 1.020 61 177
    4 E' 244 263 1.080 61 178
AlH3 aluminum trihydride 1 A1' 1968 1900 0.966 62 179
    2 A2" 734 698 0.950 62 180
    3 E' 1971 1883 0.955 62 181
    4 E' 808 783 0.970 62 182
BeH2 beryllium dihydride 2 Σu 2264 2159 0.954 63 183
    3 Πu 733 698 0.953 63 184
LiF lithium fluoride 1 Σ 939 911 0.969 64 185
FNO Nitrosyl fluoride 1 A' 1917 1844 0.962 65 186
    2 A' 710 766 1.079 65 187
    3 A' 465 520 1.118 65 188
ClF Chlorine monofluoride 1 Σ 783 783 1.001 66 189
ClF3 Chlorine trifluoride 1 A1 758 752 0.992 67 190
    2 A1 519 529 1.018 67 191
    3 A1 286 328 1.148 67 192
    4 B1 307 328 1.068 67 193
    5 B2 734 702 0.956 67 194
    6 B2 391 442 1.130 67 195
HOCl hypochlorous acid 1 A' 3750 3609 0.963 68 196
    2 A' 1253 1239 0.989 68 197
    3 A' 743 724 0.975 68 198
Cl2O Dichlorine monoxide 1 A1 634 639 1.008 69 199
    2 A1 293 296 1.010 69 200
    3 B2 706 686 0.971 69 201
PH3 Phosphine 1 A1 2462 2323 0.944 70 202
    2 A1 1015 992 0.977 70 203
    3 E 2480 2328 0.939 70 204
    4 E 1160 1118 0.964 70 205
N2O Nitrous oxide 1 Σ 2220 2224 1.002 71 206
    2 Σ 1278 1285 1.006 71 207
    3 Π 563 589 1.045 71 208
S2Cl2 Disulfur dichloride 1 A 530 546 1.030 72 209
    2 A 455 466 1.025 72 210
    3 A 199 202 1.013 72 211
    4 A 92 95 1.035 72 212
    5 B 447 461 1.031 72 213
    6 B 234 244 1.043 72 214
OClO Chlorine dioxide 1 A1 954 946 0.991 73 215
    2 A1 414 448 1.081 73 216
    3 B2 1033 1110 1.075 73 217
SiO Silicon monoxide 1 Σ 1109 1242 1.119 74 218
BCl3 Borane, trichloro- 1 A1' 478 471 0.985 75 219
    2 A2" 457 460 1.006 75 220
    3 E' 976 956 0.979 75 221
    4 E' 256 243 0.950 75 222
BHCl2 Borane, dichloro- 1 A1 2745 2617 0.953 76 223
    2 A1 743 740 0.996 76 224
    4 B1 794 784 0.987 76 225
    5 B2 1106 1089 0.985 76 226
    6 B2 914 892 0.975 76 227
SiF silicon monofluoride 1 Σ 795 857 1.078 77 228
MgS magnesium sulfide 1 Σ 537 529 0.984 78 229
SiN Silicon nitride 1 Σ 1406 1151 0.819 79 230
C2 Carbon diatomic 1 Σg 1865 1855 0.995 80 231
LiO lithium oxide 1 Σ 844 815 0.965 81 232
P2 Phosphorus diatomic 1 Σg 705 781 1.108 82 233
P4 Phosphorus tetramer 1 A1 585 601 1.027 83 234
    2 E 342 361 1.055 83 235
    3 T2 434 467 1.075 83 236
BS boron sulfide 1 Σ 1191 1180 0.991 84 237
AlS Aluminum sulfide 1 Σ 683 617 0.903 85 238
CP Carbon monophosphide 1 Σ 1202 1240 1.032 86 239
NaO sodium monoxide 1 Σ 478 492 1.029 87 240
SiS silicon monosulfide 1 Σ 727 750 1.031 88 241
BO boron monoxide 1 Σ 1852 1885 1.018 89 242
Si2 Silicon diatomic 1 Σg 505 511 1.012 90 243
BH3 boron trihydride 2 A2" 1161 1148 0.988 91 244
    3 E' 2731 2602 0.953 91 245
    4 E' 1223 1197 0.979 91 246
ClNO2 Nitryl chloride 1 A1 1298 1267 0.976 92 247
    2 A1 754 793 1.052 92 248
    3 A1 316 364 1.150 92 249
    4 B1 643 652 1.014 92 250
    5 B2 1916 1684 0.879 92 251
    6 B2 401 408 1.019 92 252
HCF Fluoromethylene 1 A' 2888 2643 0.915 93 253
    2 A' 1429 1403 0.982 93 254
    3 A' 1158 1189 1.027 93 255
H2S2 HSSH 1 A 2726 2556 0.938 94 256
    2 A 896 882 0.984 94 257
    3 A 512 515 1.005 94 258
    4 A 433 417 0.963 94 259
    5 B 2729 2559 0.938 94 260
    6 B 889 878 0.988 94 261
AlFCl2 Aluminum dichloride fluoride 1 A1 851 850 0.999 95 262
    2 A1 426 450 1.057 95 263
    3 A1 148 150 1.013 95 264
    4 B1 237 220 0.927 95 265
    5 B2 627 610 0.973 95 266
    6 B2 197 200 1.015 95 267
SiCl2 Dichlorosilylene 1 A1 507 522 1.028 96 268
    2 A1 190 201 1.055 96 269
    3 B2 499 509 1.021 96 270
AlCl Aluminum monochloride 1 Σ 451 482 1.069 97 271
AlF Aluminum monofluoride 1 Σ 741 802 1.083 98 272
BeF Beryllium monofluoride 1 Σ 1178 1247 1.059 99 273
BeH beryllium monohydride 1 Σ 2089 2061 0.987 100 274
BeS beryllium sulfide 1 Σ 976 998 1.023 101 275
BHF2 Difluoroborane 1 A1 2775 2621 0.944 102 276
    2 A1 1109 1164 1.049 102 277
    3 A1 505 542 1.073 102 278
    4 B1 942 924 0.980 102 279
    5 B2 1353 1402 1.036 102 280
PH2 Phosphino radical 1 A1 2448 2310 0.944 103 281
    2 A1 1138 1102 0.968 103 282
SiH3 Silyl radical 1 A1 2260 2136 0.945 104 283
    2 A1 792 728 0.920 104 284
    3 E 2297 2185 0.952 104 285
    4 E 956 922 0.964 104 286
BH Boron monohydride 1 Σ 2415 2367 0.980 105 287
B2O2 Diboron dioxide 1 Σg 2016 2060 1.022 106 288
    2 Σg 611 585 0.957 106 289
    3 Σu 1835 1898 1.034 106 290
    4 Πg 505 410 0.812 106 291
    5 Πu 213 213 1.001 106 292
NH2 Amino radical 1 A1 3420 3219 0.941 107 293
    2 A1 1530 1497 0.979 107 294
    3 B2 3532 3301 0.935 107 295
NH Imidogen 1 Σ 3357 3283 0.978 108 296
    1 Σ 3383 3314 0.980 108 297
SiH Silylidyne 1 Σ 2078 2043 0.983 109 298
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1481 1523 1.028 110 299
    2 Ag 1001 1018 1.017 110 300
    3 Ag 600 603 1.004 110 301
    4 Au 358 364 1.017 110 302
    5 Bu 992 991 0.999 110 303
    6 Bu 415 423 1.020 110 304
BeCl beryllium chloride 1 Σ 822 847 1.030 111 305
AlF2Cl Aluminum chloride difluoride 1 A1 795 820 1.031 112 306
    2 A1 495 500 1.010 112 307
    3 A1 230 250 1.089 112 308
    4 B1 264 260 0.987 112 309
    5 B2 908 900 0.991 112 310
    6 B2 181 200 1.107 112 311
HPO HPO 1 A' 2223 2095 0.942 113 312
    2 A' 1070 1188 1.110 113 313
    3 A' 983 986 1.002 113 314
SiH2 silicon dihydride 1 A1 2112 1996 0.945 114 315
    2 A1 1048 999 0.954 114 316
    3 B2 2111 1993 0.944 114 317
SO Sulfur monoxide 1 Σ 1076 1151 1.070 115 318
    1 Σ 937 1069 1.141 115 319
SH Mercapto radical 1 Σ 2751 2696 0.980 116 320
SiCl Clorosilylidyne 1 Σ 507 536 1.056 117 321
NF nitrogen fluoride 1 Σ 1120 1141 1.019 118 322
PH phosphorus monohydride 1 Σ 2415 2364 0.979 119 323
    1 Σ 2446 2415 0.988 119 324
AlH aluminum monohydride 1 Σ 1684 1682 0.999 120 325
HOF Hypofluorous acid 1 A' 3748 3537 0.944 121 326
    2 A' 1390 1393 1.002 121 327
    3 A' 936 886 0.947 121 328
HNO Nitrosyl hydride 1 A' 3009 2684 0.892 122 329
    2 A' 1570 1565 0.997 122 330
    3 A' 1468 1501 1.022 122 331
MgH magnesium monohydride 1 Σ 1506 1493 0.991 123 332
Li2 Lithium diatomic 1 Σg 332 351 1.058 124 333
BH2 boron dihydride 2 A1 1042 954 0.915 125 334
AlH2 aluminum dihydride 1 A1 1884 1770 0.939 126 335
    2 A1 787 760 0.966 126 336
    3 B2 1914 1807 0.944 126 337
HBS hydrogen boron sulfide 1 Σ 2854 2736 0.959 127 338
    2 Σ 1189 1172 0.986 127 339
MgF Magnesium monofluoride 1 Σ 687 712 1.036 128 340
MgCl magnesium monochloride 1 Σ 444 462 1.040 129 341
ClO Monochlorine monoxide 1 Σ 845 854 1.010 130 342
SCl sulfur monochloride 1 Σ 555 575 1.034 131 343
PF phosphorus monofluoride 1 Σ 806 847 1.051 132 344
SF Monosulfur monofluoride 1 Σ 819 838 1.022 133 345
PCl phosphorus chloride 1 Σ 525 577 1.100 134 346
PN Phosphorus mononitride 1 Σ 1124 1337 1.190 135 347
BCl boron monochloride 1 Σ 830 840 1.013 136 348
HBO Boron hydride oxide 1 Σ 2905 2850 0.981 137 349
    2 Σ 1757 1826 1.039 137 350
    3 Π 781 756 0.969 137 351
BeOH beryllium hydroxide 2 A' 1184 1246 1.052 138 352
SSO Disulfur monoxide 1 A' 1101 1166 1.060 139 353
    2 A' 648 679 1.047 139 354
    3 A' 355 380 1.072 139 355
S2 Sulfur diatomic 1 Σg 683 726 1.063 140 356
Na2 Sodium diatomic 1 Σg 156 159 1.022 141 357
ClS2 Sulfur chloride 1 A' 683 662 0.969 142 358
    2 A' 407 450 1.106 142 359
    3 A' 202 196 0.972 142 360

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.

160
140
120
100
80
60
40
20
0
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