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

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