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

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