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

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