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

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