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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
H2 Hydrogen diatomic 1 Σg 4460 4161 0.933 1 1
LiH Lithium Hydride 1 Σ 1495 1360 0.910 2 2
Li2 Lithium diatomic 1 Σg 332 346 1.042 3 3
NaH sodium hydride 1 Σ 1177 1133 0.963 4 4
Na2 Sodium diatomic 1 Σg 156 158 1.013 5 5
BeH beryllium monohydride 1 Σ 2089 1987 0.951 6 6
MgH magnesium monohydride 1 Σ 1506 1432 0.951 7 7
BH Boron monohydride 1 Σ 2415 2269 0.940 8 8
AlH aluminum monohydride 1 Σ 1684 1625 0.965 9 9
CH Methylidyne 1 Σ 2935 2733 0.931 10 10
C2 Carbon diatomic 1 Σg 1865 1827 0.980 11 11
SiH Silylidyne 1 Σ 2077 1971 0.949 12 12
Si2 Silicon diatomic 1 Σg 505 507 1.004 13 13
NH Imidogen 1 Σ 3357 3126 0.931 14 14
CN Cyano radical 1 Σ 2843 2042 0.718 15 15
N2 Nitrogen diatomic 1 Σg 2162 2330 1.078 16 16
    1 Σg 1726 1733 1.005 16 17
SiN Silicon nitride 1 Σ 1406 1138 0.809 17 18
PH phosphorus monohydride 1 Σ 2418 2276 0.941 18 19
    1 Σ 2446 2319 0.948 18 20
CP Carbon monophosphide 1 Σ 1202 1226 1.020 19 21
PN Phosphorus mononitride 1 Σ 1124 1323 1.178 20 22
P2 Phosphorus diatomic 1 Σg 705 775 1.100 21 23
OH Hydroxyl radical 1 Σ 3772 3570 0.946 22 24
LiO lithium oxide 1 Σ 844 799 0.947 23 25
BeO beryllium oxide 1 Σ 1340 1435 1.071 24 26
BO boron monoxide 1 Σ 1852 1862 1.005 25 27
CO Carbon monoxide 1 Σ 2076 2143 1.032 26 28
    1 Σ 2491     26 29
NaO sodium monoxide 1 Σ 479     27 30
MgO magnesium oxide 1 Σ 1001 775 0.774 28 31
SiO Silicon monoxide 1 Σ 1109 1230 1.109 29 32
HS Mercapto radical 1 Σ 2751 2599 0.945 30 33
BeS beryllium sulfide 1 Σ 976 986 1.010 31 34
BS boron sulfide 1 Σ 1191 1167 0.980 32 35
CS carbon monosulfide 1 Σ 1286 1272 0.989 33 36
SO Sulfur monoxide 1 Σ 1076 1138 1.058 34 37
    1 Σ 937 1054 1.126 34 38
MgS magnesium sulfide 1 Σ 537 523 0.974 35 39
AlS Aluminum sulfide 1 Σ 683 610 0.893 36 40
SiS silicon monosulfide 1 Σ 727 744 1.024 37 41
S2 Sulfur diatomic 1 Σg 683 720 1.055 38 42
HF Hydrogen fluoride 1 Σ 4083 3961 0.970 39 43
LiF lithium fluoride 1 Σ 939 896 0.954 40 44
BeF Beryllium monofluoride 1 Σ 1178     41 45
CF Fluoromethylidyne 1 Σ 1233 1286 1.043 42 46
NF nitrogen fluoride 1 Σ 1120 1123 1.003 43 47
F2 Fluorine diatomic 1 Σg 935 894 0.957 44 48
NaF sodium fluoride 1 Σ 530 529 0.998 45 49
MgF Magnesium monofluoride 1 Σ 687     46 50
AlF Aluminum monofluoride 1 Σ 741 793 1.070 47 51
SiF silicon monofluoride 1 Σ 795 848 1.066 48 52
PF phosphorus monofluoride 1 Σ 806 838 1.040 49 53
SF Monosulfur monofluoride 1 Σ 819 829 1.012 50 54
HCl Hydrogen chloride 1 Σ 3029 2886 0.953 51 55
LiCl lithium chloride 1 Σ 620 634 1.023 52 56
BeCl beryllium monochloride 1 Σ 822 847 1.030 53 57
BCl boron monochloride 1 Σ 830 829 1.000 54 58
CCl carbon monochloride 1 Σ 877 866 0.988 55 59
ClO Monochlorine monoxide 1 Σ 845 843 0.997 56 60
ClF Chlorine monofluoride 1 Σ 783 773 0.988 57 61
NaCl Sodium Chloride 1 Σ 343 361 1.054 58 62
MgCl magnesium monochloride 1 Σ 444     59 63
AlCl Aluminum monochloride 1 Σ 451 478 1.060 60 64
SiCl Clorosilylidyne 1 Σ 507 531 1.047 61 65
PCl phosphorus chloride 1 Σ 525 547 1.043 62 66
SCl sulfur monochloride 1 Σ 555 577 1.039 63 67
Cl2 Chlorine diatomic 1 Σg 537 554 1.032 64 68
BeH2 beryllium dihydride 2 Σu 2264 2159 0.954 65 69
    3 Πu 733 698 0.953 65 70
MgH2 magnesium dihydride 2 Σu 1619 1572 0.971 66 71
    3 Πu 453 440 0.972 66 72
BH2 boron dihydride 2 A1 1042 954 0.915 67 73
AlH2 aluminum dihydride 1 A1 1884 1770 0.939 68 74
    2 A1 787 760 0.966 68 75
    3 B2 1914 1807 0.944 68 76
SiH2 silicon dihydride 1 A1 2112 1996 0.945 69 77
    2 A1 1048 999 0.954 69 78
    3 B2 2111 1993 0.944 69 79
NH2 Amino radical 1 A1 3417 3219 0.942 70 80
    2 A1 1530 1497 0.978 70 81
    3 B2 3529 3301 0.935 70 82
HCN Hydrogen cyanide 1 Σ 3462 3312 0.957 71 83
    2 Σ 1995 2089 1.047 71 84
    3 Π 710 712 1.003 71 85
HNC hydrogen isocyanide 1 Σ 3802 3653 0.961 72 86
    2 Σ 1992 2029 1.019 72 87
    3 Π 454 477 1.052 72 88
PH2 Phosphino radical 1 A1 2448 2310 0.944 73 89
    2 A1 1138 1102 0.968 73 90
HCP Phosphaethyne 1 Σ 3363 3217 0.957 74 91
    2 Σ 1226 1278 1.042 74 92
    3 Π 648 674 1.040 74 93
HPO Hydrogen phosphorus oxide 1 A' 2223 2095 0.942 75 94
    2 A' 1070 1188 1.110 75 95
    3 A' 983 986 1.002 75 96
H2O Water 1 A1 3807 3657 0.961 76 97
    2 A1 1623 1595 0.983 76 98
    3 B2 3941 3756 0.953 76 99
LiOH lithium hydroxide 1 Σ 3998 3688 0.922 77 100
    2 Σ 969 871 0.898 77 101
    3 Π 390 257 0.658 77 102
BeOH beryllium monohydroxide 2 A' 1187 1246 1.050 78 103
HBO Boron hydride oxide 1 Σ 2902 2850 0.982 79 104
    2 Σ 1757 1826 1.039 79 105
    3 Π 782 756 0.967 79 106
HCO Formyl radical 1 A' 2753 2434 0.884 80 107
    2 A' 1897 1868 0.985 80 108
    3 A' 1103 1081 0.980 80 109
HNO Nitrosyl hydride 1 A' 3002 2684 0.894 81 110
    2 A' 1571 1565 0.996 81 111
    3 A' 1470 1501 1.021 81 112
HO2 Hydroperoxy radical 1 A' 3645 3436 0.943 82 113
    2 A' 1451 1392 0.959 82 114
    3 A' 1197 1098 0.917 82 115
CO2 Carbon dioxide 1 Σg 1308 1333 1.019 83 116
    2 Σu 2382 2349 0.986 83 117
    3 Πu 656 667 1.016 83 118
N2O Nitrous oxide 1 Σ 2220 2224 1.002 84 119
    2 Σ 1278 1285 1.006 84 120
    3 Π 563 589 1.045 84 121
NaOH sodium hydroxide 1 Σ 3962 3637 0.918 85 122
    2 Σ 581 540 0.929 85 123
    3 Π 341 300 0.879 85 124
SiO2 silicon dioxide 2 Σu 1362 1416 1.040 86 125
    3 Πu 277 273 0.983 86 126
H2S Hydrogen sulfide 1 A1 2764 2615 0.946 87 127
    2 A1 1197 1183 0.988 87 128
    3 B2 2790 2626 0.941 87 129
HBS hydrogen boron sulfide 1 Σ 2851 2736 0.960 88 130
    2 Σ 1189 1172 0.986 88 131
OCS Carbonyl sulfide 1 Σ 2069 2062 0.997 89 132
    2 Σ 882 859 0.973 89 133
    3 Π 515 520 1.010 89 134
SO2 Sulfur dioxide 1 A1 1027 1151 1.121 90 135
    2 A1 465 518 1.113 90 136
    3 B2 1213 1362 1.123 90 137
CS2 Carbon disulfide 1 Σg 672 658 0.979 91 138
    2 Σu 1611 1535 0.953 91 139
    3 Πu 368 397 1.079 91 140
SSO Disulfur monoxide 1 A' 1102 1166 1.059 92 141
    2 A' 648 679 1.048 92 142
    3 A' 354 380 1.072 92 143
HCF Fluoromethylene 1 A' 2889 2643 0.915 93 144
    2 A' 1429 1403 0.982 93 145
    3 A' 1160 1189 1.025 93 146
HOF Hypofluorous acid 1 A' 3745 3578 0.955 94 147
    2 A' 1390 1362 0.980 94 148
    3 A' 936 893 0.955 94 149
CF2 Difluoromethylene 1 A1 1198 1225 1.023 95 150
    2 A1 647 667 1.030 95 151
    3 B2 1067 1114 1.045 95 152
FNO Nitrosyl fluoride 1 A' 1917 1844 0.962 96 153
    2 A' 710 766 1.079 96 154
    3 A' 465 520 1.119 96 155
NF2 Difluoroamino radical 1 A1 1098 1075 0.979 97 156
    2 A1 568 573 1.009 97 157
    3 B2 944 942 0.999 97 158
F2O Difluorine monoxide 1 A1 925 928 1.003 98 159
    2 A1 460 461 1.001 98 160
    3 B2 843 831 0.986 98 161
HOCl hypochlorous acid 1 A' 3745 3609 0.964 99 162
    2 A' 1254 1239 0.988 99 163
    3 A' 742 724 0.976 99 164
ClCN chlorocyanogen 1 Σ 2112 2216 1.049 100 165
    2 Σ 745 744 0.999 100 166
    3 Π 377 378 1.004 100 167
ClNO Nitrosyl chloride 1 A' 1881 1800 0.957 101 168
    2 A' 568 596 1.048 101 169
    3 A' 322 332 1.030 101 170
OClO Chlorine dioxide 1 A1 954 946 0.991 102 171
    2 A1 414 448 1.081 102 172
    3 B2 1033 1110 1.075 102 173
CCl2 dichloromethylene 1 A1 744 730 0.982 103 174
    2 A1 345 335 0.972 103 175
    3 B2 762 758 0.995 103 176
Cl2O Dichlorine monoxide 1 A1 634 639 1.008 104 177
    2 A1 293 296 1.010 104 178
    3 B2 706 686 0.971 104 179
SiCl2 Dichlorosilylene 1 A1 507 522 1.028 105 180
    2 A1 190 201 1.055 105 181
    3 B2 499 509 1.021 105 182
ClS2 Sulfur chloride 1 A' 683 662 0.969 106 183
    2 A' 407 450 1.106 106 184
    3 A' 202 196 0.972 106 185
BH3 boron trihydride 2 A2" 1161 1148 0.988 107 186
    3 E' 2731 2602 0.953 107 187
    4 E' 1223 1197 0.979 107 188
AlH3 aluminum trihydride 1 A1' 1966 1900 0.966 108 189
    2 A2" 735 698 0.950 108 190
    3 E' 1969 1883 0.956 108 191
    4 E' 808 783 0.969 108 192
C2H2 Acetylene 1 Σg 3527 3374 0.957 109 193
    2 Σg 1950 1974 1.013 109 194
    3 Σu 3436 3289 0.957 109 195
    4 Πg 414 612 1.478 109 196
    5 Πu 708 730 1.031 109 197
SiH3 Silyl radical 1 A1 2262 2136 0.945 110 198
    2 A1 790 728 0.921 110 199
    3 E 2298 2185 0.951 110 200
    4 E 956 922 0.965 110 201
NH3 Ammonia 1 A1 3486 3337 0.957 111 202
    2 A1 1042 950 0.912 111 203
    3 E 3642 3444 0.946 111 204
    4 E 1651 1627 0.986 111 205
C2N2 Cyanogen 1 Σg 2223 2330 1.048 112 206
    2 Σg 856 846 0.988 112 207
    3 Σu 2019 2158 1.069 112 208
    4 Πg 507 503 0.991 112 209
    5 Πu 235 234 0.996 112 210
PH3 Phosphine 1 A1 2462 2323 0.943 113 211
    2 A1 1015 992 0.977 113 212
    3 E 2481 2328 0.938 113 213
    4 E 1160 1118 0.964 113 214
P4 Phosphorus tetramer 1 A1 585 601 1.027 114 215
    2 E 342 361 1.055 114 216
    3 T2 434 467 1.075 114 217
H2CO Formaldehyde 1 A1 2982 2782 0.933 115 218
    2 A1 1730 1746 1.009 115 219
    3 A1 1529 1500 0.981 115 220
    4 B1 1189 1167 0.981 115 221
    5 B2 3066 2843 0.927 115 222
    6 B2 1254 1249 0.996 115 223
H2O2 Hydrogen peroxide 1 A 3769 3599 0.955 116 224
    2 A 1415 1402 0.991 116 225
    3 A 882 877 0.995 116 226
    4 A 396 371 0.937 116 227
    5 B 3771 3608 0.957 116 228
    6 B 1310 1266 0.966 116 229
HNCO Isocyanic acid 1 A' 3684 3538 0.960 117 230
    2 A' 2296 2269 0.988 117 231
    3 A' 1281 1327 1.036 117 232
    4 A' 818 777 0.949 117 233
    5 A' 565 577 1.022 117 234
    6 A" 621 656 1.057 117 235
HNO2 Nitrous acid 1 A' 3738 3591 0.961 118 236
    2 A' 1663 1700 1.022 118 237
    3 A' 1281 1263 0.986 118 238
    4 A' 783 790 1.009 118 239
    5 A' 570 596 1.044 118 240
    6 A" 588 543 0.924 118 241
B2O2 Diboron dioxide 1 Σg 2016 2060 1.022 119 242
    2 Σg 611 585 0.957 119 243
    3 Σu 1835 1898 1.034 119 244
    4 Πg 505 410 0.812 119 245
    5 Πu 213 213 1.001 119 246
H2CS Thioformaldehyde 1 A1 3115 2971 0.954 120 247
    2 A1 1490 1456 0.977 120 248
    3 A1 1093 1059 0.969 120 249
    4 B1 1023 990 0.967 120 250
    5 B2 3217 3025 0.940 120 251
    6 B2 1009 991 0.982 120 252
H2S2 Disulfane 1 A 2726 2556 0.938 121 253
    2 A 896 882 0.984 121 254
    3 A 512 515 1.005 121 255
    4 A 433 417 0.963 121 256
    5 B 2729 2559 0.938 121 257
    6 B 889 878 0.988 121 258
SO3 Sulfur trioxide 1 A1' 979 1065 1.088 122 259
    2 A2" 456 498 1.093 122 260
    3 E' 1330 1391 1.046 122 261
    4 E' 472 530 1.123 122 262
BHF2 Difluoroborane 1 A1 2775 2621 0.944 123 263
    2 A1 1109 1164 1.049 123 264
    3 A1 505 542 1.073 123 265
    4 B1 942 924 0.980 123 266
    5 B2 1353 1402 1.036 123 267
CF2O Carbonic difluoride 1 A1 1932 1928 0.998 124 268
    2 A1 934 965 1.033 124 269
    3 A1 563 584 1.036 124 270
    4 B1 768 774 1.008 124 271
    5 B2 1202 1249 1.039 124 272
    6 B2 600 626 1.043 124 273
BF3 Borane, trifluoro- 1 A1' 841 888 1.055 125 274
    2 A2" 710 691 0.974 125 275
    3 E' 1400 1449 1.035 125 276
    4 E' 458 480 1.049 125 277
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1481 1523 1.028 126 278
    2 Ag 1001 1018 1.017 126 279
    3 Ag 600 603 1.004 126 280
    4 Au 358 364 1.017 126 281
    5 Bu 992 991 0.999 126 282
    6 Bu 415 423 1.020 126 283
CF3 Trifluoromethyl radical 1 A1 1071 1089 1.017 127 284
    2 A1 682 701 1.027 127 285
    3 E 1232 1260 1.023 127 286
    4 E 491 509 1.036 127 287
NF3 Nitrogen trifluoride 1 A1 1025 1032 1.007 128 288
    2 A1 645 647 1.003 128 289
    3 E 886 907 1.024 128 290
    4 E 486 492 1.012 128 291
AlF3 Aluminum trifluoride 1 A1' 660 690 1.045 129 292
    2 A2" 292 297 1.017 129 293
    3 E' 917 935 1.020 129 294
    4 E' 244 263 1.080 129 295
PF3 Phosphorus trifluoride 1 A1 859 892 1.038 130 296
    2 A1 433 487 1.124 130 297
    3 E 833 860 1.033 130 298
    4 E 308 344 1.115 130 299
BHCl2 Borane, dichloro- 1 A1 2745 2617 0.953 131 300
    2 A1 743 740 0.996 131 301
    4 B1 794 784 0.987 131 302
    5 B2 1106 1089 0.985 131 303
    6 B2 914 892 0.975 131 304
ClNO2 Nitryl chloride 1 A1 1298 1267 0.976 132 305
    2 A1 754 793 1.052 132 306
    3 A1 316 364 1.150 132 307
    4 B1 643 652 1.014 132 308
    5 B2 1916 1684 0.879 132 309
    6 B2 401 408 1.019 132 310
ClF3 Chlorine trifluoride 1 A1 758 752 0.992 133 311
    2 A1 520 529 1.018 133 312
    3 A1 286 328 1.148 133 313
    4 B1 307 328 1.068 133 314
    5 B2 734 702 0.956 133 315
    6 B2 391 442 1.129 133 316
C2Cl2 dichloroacetylene 4 Πg 156 333 2.138 134 317
    5 Πu 168 172 1.022 134 318
CCl2O Phosgene 1 A1 1798 1827 1.016 135 319
    2 A1 572 567 0.992 135 320
    3 A1 306 285 0.931 135 321
    4 B1 577 580 1.005 135 322
    5 B2 843 849 1.007 135 323
    6 B2 441 440 0.998 135 324
AlF2Cl Aluminum chloride difluoride 1 A1 795 820 1.031 136 325
    2 A1 495 500 1.010 136 326
    3 A1 230 250 1.089 136 327
    4 B1 264 260 0.987 136 328
    5 B2 908 900 0.991 136 329
    6 B2 181 200 1.107 136 330
BCl3 Borane, trichloro- 1 A1' 478 471 0.985 137 331
    2 A2" 458 460 1.005 137 332
    3 E' 976 956 0.980 137 333
    4 E' 256 243 0.950 137 334
AlFCl2 Aluminum dichloride fluoride 1 A1 851 850 0.999 138 335
    2 A1 426 450 1.057 138 336
    3 A1 148 150 1.013 138 337
    4 B1 237 220 0.927 138 338
    5 B2 627 610 0.973 138 339
    6 B2 197 200 1.015 138 340
AlCl3 Aluminum trichloride 1 A1' 377 375 0.994 139 341
    2 A2" 212 183 0.862 139 342
    3 E' 617 595 0.964 139 343
    4 E' 143 150 1.050 139 344
PCl3 Phosphorus trichloride 1 A1 509 504 0.990 140 345
    2 A1 251 252 1.002 140 346
    3 E 492 482 0.979 140 347
    4 E 182 198 1.086 140 348
ClSSCl Disulfur dichloride 1 A 530 546 1.030 141 349
    2 A 455 466 1.025 141 350
    3 A 199 202 1.013 141 351
    4 A 92 95 1.035 141 352
    5 B 447 461 1.031 141 353
    6 B 234 244 1.043 141 354
CH4 Methane 1 A1 3068 2917 0.951 142 355
    2 E 1553 1534 0.988 142 356
    3 T2 3213 3019 0.940 142 357
    4 T2 1325 1306 0.985 142 358

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