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

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