return to home page

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

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