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

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