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

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