return to home page

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

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