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

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