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

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