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

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