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

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