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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
SiN Silicon nitride 1 Σ 1406 1138 0.809 17 17
PH phosphorus monohydride 1 Σ 2418 2276 0.941 18 18
    1 Σ 2446 2319 0.948 18 19
CP Carbon monophosphide 1 Σ 1202 1226 1.020 19 20
PN Phosphorus mononitride 1 Σ 1124 1323 1.178 20 21
P2 Phosphorus diatomic 1 Σg 705 775 1.100 21 22
OH Hydroxyl radical 1 Σ 3772 3570 0.946 22 23
LiO lithium oxide 1 Σ 844 799 0.947 23 24
BeO beryllium oxide 1 Σ 1340 1435 1.071 24 25
BO boron monoxide 1 Σ 1852 1862 1.005 25 26
CO Carbon monoxide 1 Σ 2076 2143 1.032 26 27
NaO sodium monoxide 1 Σ 479     27 28
MgO magnesium oxide 1 Σ 1001 775 0.774 28 29
SiO Silicon monoxide 1 Σ 1109 1230 1.109 29 30
HS Mercapto radical 1 Σ 2751 2599 0.945 30 31
BeS beryllium sulfide 1 Σ 976 986 1.010 31 32
BS boron sulfide 1 Σ 1191 1167 0.980 32 33
CS carbon monosulfide 1 Σ 1286 1272 0.989 33 34
SO Sulfur monoxide 1 Σ 1076 1138 1.058 34 35
    1 Σ 937 1054 1.126 34 36
MgS magnesium sulfide 1 Σ 537 523 0.974 35 37
AlS Aluminum sulfide 1 Σ 683 610 0.893 36 38
SiS silicon monosulfide 1 Σ 727 744 1.024 37 39
S2 Sulfur diatomic 1 Σg 683 720 1.055 38 40
HF Hydrogen fluoride 1 Σ 4083 3961 0.970 39 41
LiF lithium fluoride 1 Σ 939 896 0.954 40 42
BeF Beryllium monofluoride 1 Σ 1178     41 43
CF Fluoromethylidyne 1 Σ 1233 1286 1.043 42 44
NF nitrogen fluoride 1 Σ 1120 1123 1.003 43 45
F2 Fluorine diatomic 1 Σg 935 894 0.957 44 46
NaF sodium fluoride 1 Σ 530 529 0.998 45 47
MgF Magnesium monofluoride 1 Σ 687     46 48
AlF Aluminum monofluoride 1 Σ 741 793 1.070 47 49
SiF silicon monofluoride 1 Σ 795 848 1.066 48 50
PF phosphorus monofluoride 1 Σ 806 838 1.040 49 51
SF Monosulfur monofluoride 1 Σ 819 829 1.012 50 52
HCl Hydrogen chloride 1 Σ 3029 2886 0.953 51 53
LiCl lithium chloride 1 Σ 620 634 1.023 52 54
BeCl beryllium monochloride 1 Σ 822 847 1.030 53 55
BCl boron monochloride 1 Σ 830 829 1.000 54 56
CCl carbon monochloride 1 Σ 877 866 0.988 55 57
ClO Monochlorine monoxide 1 Σ 845 843 0.997 56 58
ClF Chlorine monofluoride 1 Σ 783 773 0.988 57 59
NaCl Sodium Chloride 1 Σ 343 361 1.054 58 60
MgCl magnesium monochloride 1 Σ 444     59 61
AlCl Aluminum monochloride 1 Σ 451 478 1.060 60 62
SiCl Clorosilylidyne 1 Σ 507 531 1.047 61 63
PCl phosphorus chloride 1 Σ 525 547 1.043 62 64
SCl sulfur monochloride 1 Σ 555 577 1.039 63 65
Cl2 Chlorine diatomic 1 Σg 537 554 1.032 64 66
BeH2 beryllium dihydride 2 Σu 2264 2159 0.954 65 67
    3 Πu 733 698 0.953 65 68
MgH2 magnesium dihydride 2 Σu 1619 1572 0.971 66 69
    3 Πu 453 440 0.972 66 70
BH2 boron dihydride 2 A1 1042 954 0.915 67 71
AlH2 aluminum dihydride 1 A1 1884 1770 0.939 68 72
    2 A1 787 760 0.966 68 73
    3 B2 1914 1807 0.944 68 74
SiH2 silicon dihydride 1 A1 2112 1996 0.945 69 75
    2 A1 1048 999 0.954 69 76
    3 B2 2111 1993 0.944 69 77
NH2 Amino radical 1 A1 3417 3219 0.942 70 78
    2 A1 1530 1497 0.978 70 79
    3 B2 3529 3301 0.935 70 80
HCN Hydrogen cyanide 1 Σ 3462 3312 0.957 71 81
    2 Σ 1995 2089 1.047 71 82
    3 Π 710 712 1.003 71 83
HNC hydrogen isocyanide 1 Σ 3802 3653 0.961 72 84
    2 Σ 1992 2029 1.019 72 85
    3 Π 454 477 1.052 72 86
PH2 Phosphino radical 1 A1 2448 2310 0.944 73 87
    2 A1 1138 1102 0.968 73 88
HCP HCP 1 Σ 3363 3217 0.957 74 89
    2 Σ 1226 1278 1.042 74 90
    3 Π 648 674 1.040 74 91
HPO HPO 1 A' 2223 2095 0.942 75 92
    2 A' 1070 1188 1.110 75 93
    3 A' 983 986 1.002 75 94
H2O Water 1 A1 3807 3657 0.961 76 95
    2 A1 1623 1595 0.983 76 96
    3 B2 3941 3756 0.953 76 97
LiOH lithium hydroxide 1 Σ 3998 3688 0.922 77 98
    2 Σ 969 871 0.898 77 99
    3 Π 390 257 0.658 77 100
BeOH beryllium monohydroxide 2 A' 1187 1246 1.050 78 101
HBO Boron hydride oxide 1 Σ 2902 2850 0.982 79 102
    2 Σ 1757 1826 1.039 79 103
    3 Π 782 756 0.967 79 104
HCO Formyl radical 1 A' 2754 2434 0.884 80 105
    2 A' 1897 1868 0.985 80 106
    3 A' 1103 1081 0.980 80 107
HNO Nitrosyl hydride 1 A' 3009 2684 0.892 81 108
    2 A' 1570 1565 0.997 81 109
    3 A' 1468 1501 1.022 81 110
HO2 Hydroperoxy radical 1 A' 3645 3436 0.943 82 111
    2 A' 1451 1392 0.959 82 112
    3 A' 1197 1098 0.917 82 113
CO2 Carbon dioxide 1 Σg 1308 1333 1.019 83 114
    2 Σu 2382 2349 0.986 83 115
    3 Πu 656 667 1.016 83 116
N2O Nitrous oxide 1 Σ 2220 2224 1.002 84 117
    2 Σ 1278 1285 1.006 84 118
    3 Π 563 589 1.045 84 119
NaOH sodium hydroxide 1 Σ 3962 3637 0.918 85 120
    2 Σ 581 540 0.929 85 121
    3 Π 341 300 0.879 85 122
SiO2 silicon dioxide 2 Σu 1362 1416 1.040 86 123
    3 Πu 277 273 0.983 86 124
H2S Hydrogen sulfide 1 A1 2764 2615 0.946 87 125
    2 A1 1197 1183 0.988 87 126
    3 B2 2790 2626 0.941 87 127
HBS hydrogen boron sulfide 1 Σ 2854 2736 0.959 88 128
    2 Σ 1189 1172 0.986 88 129
OCS Carbonyl sulfide 1 Σ 2069 2062 0.997 89 130
    2 Σ 882 859 0.973 89 131
    3 Π 515 520 1.010 89 132
SO2 Sulfur dioxide 1 A1 1027 1151 1.121 90 133
    2 A1 465 518 1.113 90 134
    3 B2 1213 1362 1.123 90 135
CS2 Carbon disulfide 1 Σg 672 658 0.979 91 136
    2 Σu 1611 1535 0.953 91 137
    3 Πu 368 397 1.079 91 138
SSO Disulfur monoxide 1 A' 1101 1166 1.060 92 139
    2 A' 648 679 1.047 92 140
    3 A' 355 380 1.072 92 141
HCF Fluoromethylene 1 A' 2889 2643 0.915 93 142
    2 A' 1429 1403 0.982 93 143
    3 A' 1160 1189 1.025 93 144
HOF Hypofluorous acid 1 A' 3748 3578 0.955 94 145
    2 A' 1390 1362 0.980 94 146
    3 A' 936 893 0.955 94 147
CF2 Difluoromethylene 1 A1 1198 1225 1.023 95 148
    2 A1 647 667 1.030 95 149
    3 B2 1067 1114 1.045 95 150
FNO Nitrosyl fluoride 1 A' 1917 1844 0.962 96 151
    2 A' 710 766 1.079 96 152
    3 A' 465 520 1.118 96 153
NF2 Difluoroamino radical 1 A1 1098 1075 0.979 97 154
    2 A1 568 573 1.009 97 155
    3 B2 944 942 0.999 97 156
F2O Difluorine monoxide 1 A1 925 928 1.003 98 157
    2 A1 460 461 1.001 98 158
    3 B2 843 831 0.986 98 159
HOCl hypochlorous acid 1 A' 3745 3609 0.964 99 160
    2 A' 1254 1239 0.988 99 161
    3 A' 742 724 0.976 99 162
ClCN chlorocyanogen 1 Σ 2112 2216 1.049 100 163
    2 Σ 745 744 0.999 100 164
    3 Π 377 378 1.004 100 165
ClNO Nitrosyl chloride 1 A' 1881 1800 0.957 101 166
    2 A' 568 596 1.048 101 167
    3 A' 322 332 1.030 101 168
OClO Chlorine dioxide 1 A1 954 946 0.991 102 169
    2 A1 414 448 1.081 102 170
    3 B2 1033 1110 1.075 102 171
CCl2 dichloromethylene 1 A1 744 730 0.982 103 172
    2 A1 345 335 0.972 103 173
    3 B2 762 758 0.995 103 174
Cl2O Dichlorine monoxide 1 A1 634 639 1.008 104 175
    2 A1 293 296 1.010 104 176
    3 B2 706 686 0.971 104 177
SiCl2 Dichlorosilylene 1 A1 507 522 1.028 105 178
    2 A1 190 201 1.055 105 179
    3 B2 499 509 1.021 105 180
ClS2 Sulfur chloride 1 A' 683 662 0.969 106 181
    2 A' 407 450 1.106 106 182
    3 A' 202 196 0.972 106 183
BH3 boron trihydride 2 A2" 1161 1148 0.988 107 184
    3 E' 2731 2602 0.953 107 185
    4 E' 1223 1197 0.979 107 186
AlH3 aluminum trihydride 1 A1' 1966 1900 0.966 108 187
    2 A2" 735 698 0.950 108 188
    3 E' 1969 1883 0.956 108 189
    4 E' 808 783 0.969 108 190
C2H2 Acetylene 1 Σg 3527 3374 0.957 109 191
    2 Σg 1950 1974 1.013 109 192
    3 Σu 3436 3289 0.957 109 193
    4 Πg 414 612 1.478 109 194
    5 Πu 708 730 1.031 109 195
SiH3 Silyl radical 1 A1 2262 2136 0.945 110 196
    2 A1 790 728 0.921 110 197
    3 E 2298 2185 0.951 110 198
    4 E 956 922 0.965 110 199
NH3 Ammonia 1 A1 3486 3337 0.957 111 200
    2 A1 1042 950 0.912 111 201
    3 E 3642 3444 0.946 111 202
    4 E 1651 1627 0.986 111 203
C2N2 Cyanogen 1 Σg 2223 2330 1.048 112 204
    2 Σg 856 846 0.988 112 205
    3 Σu 2019 2158 1.069 112 206
    4 Πg 507 503 0.991 112 207
    5 Πu 235 234 0.996 112 208
PH3 Phosphine 1 A1 2462 2323 0.943 113 209
    2 A1 1015 992 0.977 113 210
    3 E 2481 2328 0.938 113 211
    4 E 1160 1118 0.964 113 212
P4 Phosphorus tetramer 1 A1 585 601 1.027 114 213
    2 E 342 361 1.055 114 214
    3 T2 434 467 1.075 114 215
H2CO Formaldehyde 1 A1 2982 2782 0.933 115 216
    2 A1 1730 1746 1.009 115 217
    3 A1 1529 1500 0.981 115 218
    4 B1 1189 1167 0.981 115 219
    5 B2 3066 2843 0.927 115 220
    6 B2 1254 1249 0.996 115 221
H2O2 Hydrogen peroxide 1 A 3769 3599 0.955 116 222
    2 A 1415 1402 0.991 116 223
    3 A 882 877 0.995 116 224
    4 A 396 371 0.937 116 225
    5 B 3771 3608 0.957 116 226
    6 B 1310 1266 0.966 116 227
HNCO Isocyanic acid 1 A' 3684 3538 0.960 117 228
    2 A' 2296 2269 0.988 117 229
    3 A' 1281 1327 1.036 117 230
    4 A' 818 777 0.949 117 231
    5 A' 565 577 1.022 117 232
    6 A" 621 656 1.057 117 233
HNO2 Nitrous acid 1 A' 3738 3591 0.961 118 234
    2 A' 1663 1700 1.022 118 235
    3 A' 1281 1263 0.986 118 236
    4 A' 783 790 1.009 118 237
    5 A' 570 596 1.044 118 238
    6 A" 588 543 0.924 118 239
B2O2 Diboron dioxide 1 Σg 2016 2060 1.022 119 240
    2 Σg 611 585 0.957 119 241
    3 Σu 1835 1898 1.034 119 242
    4 Πg 505 410 0.812 119 243
    5 Πu 213 213 1.001 119 244
H2CS Thioformaldehyde 1 A1 3115 2971 0.954 120 245
    2 A1 1490 1456 0.977 120 246
    3 A1 1093 1059 0.969 120 247
    4 B1 1023 990 0.967 120 248
    5 B2 3217 3025 0.940 120 249
    6 B2 1009 991 0.982 120 250
H2S2 Disulfane 1 A 2726 2556 0.938 121 251
    2 A 896 882 0.984 121 252
    3 A 512 515 1.005 121 253
    4 A 433 417 0.963 121 254
    5 B 2729 2559 0.938 121 255
    6 B 889 878 0.988 121 256
SO3 Sulfur trioxide 1 A1' 979 1065 1.088 122 257
    2 A2" 456 498 1.093 122 258
    3 E' 1330 1391 1.046 122 259
    4 E' 472 530 1.123 122 260
BHF2 Difluoroborane 1 A1 2775 2621 0.944 123 261
    2 A1 1109 1164 1.049 123 262
    3 A1 505 542 1.073 123 263
    4 B1 942 924 0.980 123 264
    5 B2 1353 1402 1.036 123 265
CF2O Carbonic difluoride 1 A1 1931 1928 0.998 124 266
    2 A1 934 965 1.033 124 267
    3 A1 564 584 1.036 124 268
    4 B1 768 774 1.008 124 269
    5 B2 1202 1249 1.039 124 270
    6 B2 600 626 1.043 124 271
BF3 Borane, trifluoro- 1 A1' 841 888 1.055 125 272
    2 A2" 710 691 0.974 125 273
    3 E' 1400 1449 1.035 125 274
    4 E' 458 480 1.049 125 275
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1481 1523 1.028 126 276
    2 Ag 1001 1018 1.017 126 277
    3 Ag 600 603 1.004 126 278
    4 Au 358 364 1.017 126 279
    5 Bu 992 991 0.999 126 280
    6 Bu 415 423 1.020 126 281
CF3 Trifluoromethyl radical 1 A1 1071 1089 1.017 127 282
    2 A1 682 701 1.027 127 283
    3 E 1232 1260 1.023 127 284
    4 E 491 509 1.036 127 285
NF3 Nitrogen trifluoride 1 A1 1026 1032 1.006 128 286
    2 A1 646 647 1.002 128 287
    3 E 887 907 1.023 128 288
    4 E 487 492 1.011 128 289
AlF3 Aluminum trifluoride 1 A1' 660 690 1.045 129 290
    2 A2" 292 297 1.017 129 291
    3 E' 917 935 1.020 129 292
    4 E' 244 263 1.080 129 293
PF3 Phosphorus trifluoride 1 A1 859 892 1.038 130 294
    2 A1 433 487 1.124 130 295
    3 E 833 860 1.033 130 296
    4 E 308 344 1.115 130 297
BHCl2 Borane, dichloro- 1 A1 2745 2617 0.953 131 298
    2 A1 743 740 0.996 131 299
    4 B1 794 784 0.987 131 300
    5 B2 1106 1089 0.985 131 301
    6 B2 914 892 0.975 131 302
ClNO2 Nitryl chloride 1 A1 1298 1267 0.976 132 303
    2 A1 754 793 1.052 132 304
    3 A1 316 364 1.150 132 305
    4 B1 643 652 1.014 132 306
    5 B2 1916 1684 0.879 132 307
    6 B2 401 408 1.019 132 308
ClF3 Chlorine trifluoride 1 A1 758 752 0.992 133 309
    2 A1 520 529 1.018 133 310
    3 A1 286 328 1.148 133 311
    4 B1 307 328 1.068 133 312
    5 B2 734 702 0.956 133 313
    6 B2 391 442 1.129 133 314
C2Cl2 dichloroacetylene 4 Πg 156 333 2.138 134 315
    5 Πu 168 172 1.022 134 316
CCl2O Phosgene 1 A1 1798 1827 1.016 135 317
    2 A1 572 567 0.992 135 318
    3 A1 306 285 0.931 135 319
    4 B1 577 580 1.005 135 320
    5 B2 843 849 1.007 135 321
    6 B2 441 440 0.998 135 322
AlF2Cl Aluminum chloride difluoride 1 A1 795 820 1.031 136 323
    2 A1 495 500 1.010 136 324
    3 A1 230 250 1.089 136 325
    4 B1 264 260 0.987 136 326
    5 B2 908 900 0.991 136 327
    6 B2 181 200 1.107 136 328
BCl3 Borane, trichloro- 1 A1' 478 471 0.985 137 329
    2 A2" 458 460 1.005 137 330
    3 E' 976 956 0.980 137 331
    4 E' 256 243 0.950 137 332
AlFCl2 Aluminum dichloride fluoride 1 A1 851 850 0.999 138 333
    2 A1 426 450 1.057 138 334
    3 A1 148 150 1.013 138 335
    4 B1 237 220 0.927 138 336
    5 B2 627 610 0.973 138 337
    6 B2 197 200 1.015 138 338
AlCl3 Aluminum trichloride 1 A1' 377 375 0.994 139 339
    2 A2" 212 183 0.862 139 340
    3 E' 617 595 0.964 139 341
    4 E' 143 150 1.050 139 342
PCl3 Phosphorus trichloride 1 A1 509 504 0.990 140 343
    2 A1 251 252 1.002 140 344
    3 E 492 482 0.979 140 345
    4 E 182 198 1.086 140 346
ClSSCl Disulfur dichloride 1 A 530 546 1.030 141 347
    2 A 455 466 1.025 141 348
    3 A 199 202 1.013 141 349
    4 A 92 95 1.035 141 350
    5 B 447 461 1.031 141 351
    6 B 234 244 1.043 141 352
CH4 Methane 1 A1 3068 2917 0.951 142 353
    2 E 1553 1534 0.988 142 354
    3 T2 3213 3019 0.940 142 355
    4 T2 1325 1306 0.985 142 356

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