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

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