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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at LSDA/6-311G**
Scale factor How many Source
Molecules Vibrations
0.988 ± 0.061 303 3374 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4206 4161 0.989 1 1
LiH Lithium Hydride 1 Σ 1380 1360 0.986 2 2
Li2 Lithium diatomic 1 Σg 342 346 1.012 3 3
NaH sodium hydride 1 Σ 1166 1133 0.972 4 4
Na2 Sodium diatomic 1 Σg 166 158 0.949 5 5
BeH beryllium monohydride 1 Σ 1993 1987 0.997 6 6
MgH magnesium monohydride 1 Σ 1426 1432 1.004 7 7
BH Boron monohydride 1 Σ 2230 2269 1.018 8 8
AlH aluminum monohydride 1 Σ 1603 1625 1.014 9 9
CH Methylidyne 1 Σ 3040     10 10
C2 Carbon diatomic 1 Σg 1904 1827 0.960 11 11
SiH Silylidyne 1 Σ 1965 1971 1.003 12 12
NH Imidogen 1 Σ 3143 3126 0.995 13 13
CN Cyano radical 1 Σ 2146 2042 0.952 14 14
N2 Nitrogen diatomic 1 Σg 2405 2330 0.969 15 15
SiN Silicon nitride 1 Σ 1194 1138 0.954 16 16
PH phosphorus monohydride 1 Σ 2293 2319 1.012 17 17
CP Carbon monophosphide 1 Σ 1284 1226 0.955 18 18
PN Phosphorus mononitride 1 Σ 1370 1323 0.966 19 19
P2 Phosphorus diatomic 1 Σg 790 775 0.981 20 20
OH Hydroxyl radical 1 Σ 3624 3570 0.985 21 21
LiO lithium oxide 1 Σ 843 799 0.947 22 22
BeO beryllium oxide 1 Σ 1520 1435 0.944 23 23
BO boron monoxide 1 Σ 1904 1862 0.978 24 24
CO Carbon monoxide 1 Σ 2193 2143 0.978 25 25
    1 Σ 1810     25 26
NaO sodium monoxide 1 Σ 507     26 27
MgO magnesium oxide 1 Σ 837 775 0.926 27 28
SiO Silicon monoxide 1 Σ 1229 1230 1.001 28 29
HS Mercapto radical 1 Σ 2615 2599 0.994 29 30
BeS beryllium sulfide 1 Σ 1014 986 0.972 30 31
BS boron sulfide 1 Σ 1184 1167 0.986 31 32
CS carbon monosulfide 1 Σ 1289 1272 0.987 32 33
SO Sulfur monoxide 1 Σ 1107 1138 1.028 33 34
    1 Σ 1107 1054 0.952 33 35
MgS magnesium sulfide 1 Σ 542 523 0.966 34 36
AlS Aluminum sulfide 1 Σ 624 610 0.978 35 37
SiS silicon monosulfide 1 Σ 734 744 1.014 36 38
S2 Sulfur diatomic 1 Σg 690 720 1.043 37 39
HF Hydrogen fluoride 1 Σ 4037 3961 0.981 38 40
LiF lithium fluoride 1 Σ 973 896 0.921 39 41
BeF Beryllium monofluoride 1 Σ 1246     40 42
CF Fluoromethylidyne 1 Σ 1327 1286 0.969 41 43
NF nitrogen fluoride 1 Σ 1201 1123 0.936 42 44
F2 Fluorine diatomic 1 Σg 1001 894 0.893 43 45
NaF sodium fluoride 1 Σ 576 529 0.918 44 46
AlF Aluminum monofluoride 1 Σ 797 793 0.994 45 47
SiF silicon monofluoride 1 Σ 840 848 1.010 46 48
SF Monosulfur monofluoride 1 Σ 804 829 1.031 47 49
HCl Hydrogen chloride 1 Σ 2880 2886 1.002 48 50
LiCl lithium chloride 1 Σ 649 634 0.976 49 51
BeCl beryllium monochloride 1 Σ 845 847 1.002 50 52
BCl boron monochloride 1 Σ 837 829 0.991 51 53
CCl carbon monochloride 1 Σ 876 866 0.989 52 54
ClO Monochlorine monoxide 1 Σ 856 843 0.985 53 55
ClF Chlorine monofluoride 1 Σ 754 773 1.026 54 56
NaCl Sodium Chloride 1 Σ 368 361 0.981 55 57
AlCl Aluminum monochloride 1 Σ 466 478 1.024 56 58
SCl sulfur monochloride 1 Σ 554 577 1.041 57 59
Cl2 Chlorine diatomic 1 Σg 526 554 1.054 58 60
BeH2 beryllium dihydride 2 Σu 2203 2159 0.980 59 61
    3 Πu 709 698 0.985 59 62
MgH2 magnesium dihydride 2 Σu 1603 1572 0.981 60 63
    3 Πu 442 440 0.995 60 64
BH2 boron dihydride 2 A1 913 954 1.044 61 65
AlH2 aluminum dihydride 1 A1 1765 1770 1.003 62 66
    2 A1 732 760 1.038 62 67
    3 B2 1819 1807 0.993 62 68
SiH2 silicon dihydride 1 A1 1987 1996 1.004 63 69
    2 A1 963 999 1.038 63 70
    3 B2 1996 1993 0.998 63 71
NH2 Amino radical 1 A1 3256 3219 0.989 64 72
    2 A1 1454 1497 1.030 64 73
    3 B2 3356 3301 0.984 64 74
HCN Hydrogen cyanide 1 Σ 3376 3312 0.981 65 75
    2 Σ 2162 2089 0.966 65 76
    3 Π 759 712 0.939 65 77
HNC hydrogen isocyanide 1 Σ 3710 3653 0.985 66 78
    2 Σ 2076 2029 0.977 66 79
    3 Π 501 477 0.952 66 80
HCP Phosphaethyne 1 Σ 3278 3217 0.981 67 81
    2 Σ 1328 1278 0.962 67 82
    3 Π 690 674 0.978 67 83
HPO Hydrogen phosphorus oxide 1 A' 2002 2095 1.047 68 84
    2 A' 1196 1188 0.994 68 85
    3 A' 974 986 1.012 68 86
H2O Water 1 A1 3744 3657 0.977 69 87
    2 A1 1554 1595 1.026 69 88
    3 B2 3852 3756 0.975 69 89
LiOH lithium hydroxide 1 Σ 3936 3688 0.937 70 90
    2 Σ 1008 871 0.864 70 91
    3 Π 378 257 0.679 70 92
BeOH beryllium monohydroxide 2 A' 1329 1246 0.937 71 93
HBO Boron hydride oxide 1 Σ 2837 2850 1.005 72 94
    2 Σ 1850 1826 0.987 72 95
    3 Π 752 756 1.005 72 96
HCO Formyl radical 1 A' 2553 2434 0.954 73 97
    2 A' 1933 1868 0.967 73 98
    3 A' 1068 1081 1.012 73 99
HNO Nitrosyl hydride 1 A' 2641 2684 1.016 74 100
    2 A' 1666 1565 0.939 74 101
    3 A' 1515 1501 0.990 74 102
HO2 Hydroperoxy radical 1 A' 3417 3436 1.006 75 103
    2 A' 1380 1392 1.008 75 104
    3 A' 1176 1098 0.934 75 105
N2O Nitrous oxide 1 Σ 2380 2224 0.934 76 106
    2 Σ 1363 1285 0.943 76 107
    3 Π 614 589 0.960 76 108
SiO2 silicon dioxide 2 Σu 1454 1416 0.974 77 109
    3 Πu 289 273 0.942 77 110
H2S Hydrogen sulfide 1 A1 2632 2615 0.993 78 111
    2 A1 1140 1183 1.037 78 112
    3 B2 2653 2626 0.990 78 113
HBS hydrogen boron sulfide 1 Σ 2772 2736 0.987 79 114
    2 Σ 1187 1172 0.988 79 115
OCS Carbonyl sulfide 1 Σ 2137 2062 0.965 80 116
    2 Σ 890 859 0.966 80 117
    3 Π 509 520 1.022 80 118
SO2 Sulfur dioxide 1 A1 1121 1151 1.027 81 119
    2 A1 490 518 1.056 81 120
    3 B2 1308 1362 1.041 81 121
SSO Disulfur monoxide 1 A' 1139 1166 1.024 82 122
    2 A' 656 679 1.035 82 123
    3 A' 367 380 1.036 82 124
HCF Fluoromethylene 1 A' 2630 2643 1.005 83 125
    2 A' 1407 1403 0.998 83 126
    3 A' 1236 1189 0.962 83 127
HOF Hypofluorous acid 1 A' 3643 3578 0.982 84 128
    2 A' 1350 1362 1.010 84 129
    3 A' 974 893 0.917 84 130
CF2 Difluoromethylene 1 A1 1236 1225 0.991 85 131
    2 A1 671 667 0.994 85 132
    3 B2 1135 1114 0.982 85 133
FNO Nitrosyl fluoride 1 A' 1928 1844 0.957 86 134
    2 A' 817 766 0.937 86 135
    3 A' 539 520 0.965 86 136
NF2 Difluoroamino radical 1 A1 1111 1075 0.967 87 137
    2 A1 577 573 0.994 87 138
    3 B2 950 942 0.992 87 139
F2O Difluorine monoxide 1 A1 1002 928 0.927 88 140
    2 A1 469 461 0.982 88 141
    3 B2 820 831 1.013 88 142
HOCl hypochlorous acid 1 A' 3686 3609 0.979 89 143
    2 A' 1180 1239 1.050 89 144
    3 A' 718 724 1.009 89 145
ClCN chlorocyanogen 1 Σ 2277 2216 0.973 90 146
    2 Σ 762 744 0.977 90 147
    3 Π 397 378 0.952 90 148
ClNO Nitrosyl chloride 1 A' 1927 1800 0.934 91 149
    2 A' 612 596 0.974 91 150
    3 A' 335 332 0.991 91 151
OClO Chlorine dioxide 1 A1 896 946 1.055 92 152
    2 A1 405 448 1.104 92 153
    3 B2 1024 1110 1.084 92 154
CCl2 dichloromethylene 1 A1 719 730 1.016 93 155
    2 A1 329 335 1.018 93 156
    3 B2 734 758 1.032 93 157
Cl2O Dichlorine monoxide 1 A1 638 639 1.002 94 158
    2 A1 286 296 1.037 94 159
    3 B2 577 686 1.190 94 160
SiCl2 Dichlorosilylene 1 A1 503 522 1.037 95 161
    2 A1 195 201 1.031 95 162
    3 B2 495 509 1.029 95 163
ClS2 Sulfur chloride 1 A' 659 662 1.005 96 164
    2 A' 393 450 1.144 96 165
    3 A' 199 196 0.983 96 166
BH3 boron trihydride 2 A2" 1098 1148 1.045 97 167
    3 E' 2640 2602 0.985 97 168
    4 E' 1123 1197 1.065 97 169
AlH3 aluminum trihydride 1 A1' 1880 1900 1.010 98 170
    2 A2" 676 698 1.032 98 171
    3 E' 1902 1883 0.990 98 172
    4 E' 753 783 1.040 98 173
SiH3 Silyl radical 1 A1 2141 2136 0.998 99 174
    2 A1 678 728 1.073 99 175
    3 E 2193 2185 0.996 99 176
    4 E 885 922 1.042 99 177
NH3 Ammonia 1 A1 3412 3337 0.978 100 178
    2 A1 983 950 0.966 100 179
    3 E 3548 3444 0.971 100 180
    4 E 1603 1627 1.015 100 181
C2N2 Cyanogen 1 Σg 2396 2330 0.972 101 182
    2 Σg 899 846 0.942 101 183
    3 Σu 2217 2158 0.973 101 184
    4 Πg 572 503 0.879 101 185
    5 Πu 254 234 0.921 101 186
PH3 Phosphine 1 A1 2329 2323 0.997 102 187
    2 A1 954 992 1.040 102 188
    3 E 2348 2328 0.992 102 189
    4 E 1084 1118 1.031 102 190
P4 Phosphorus tetramer 1 A1 613 601 0.980 103 191
    2 E 378 361 0.955 103 192
    3 T2 471 467 0.991 103 193
H2CO Formaldehyde 1 A1 2775 2782 1.003 104 194
    2 A1 1824 1746 0.957 104 195
    3 A1 1477 1500 1.015 104 196
    4 B1 1152 1167 1.013 104 197
    5 B2 2816 2843 1.010 104 198
    6 B2 1226 1249 1.019 104 199
H2O2 Hydrogen peroxide 1 A 3687 3599 0.976 105 200
    2 A 1407 1402 0.997 105 201
    3 A 958 877 0.915 105 202
    4 A 372 371 0.998 105 203
    5 B 3685 3608 0.979 105 204
    6 B 1257 1266 1.007 105 205
HNO2 Nitrous acid 1 A' 3674 3591 0.977 106 206
    2 A' 1787 1700 0.951 106 207
    3 A' 1230 1263 1.027 106 208
    4 A' 834 790 0.948 106 209
    5 A' 604 596 0.986 106 210
    6 A" 614 543 0.884 106 211
B2O2 Diboron dioxide 1 Σg 2113 2060 0.975 107 212
    2 Σg 621 585 0.941 107 213
    3 Σu 1941 1898 0.978 107 214
    4 Πg 498 410 0.823 107 215
    5 Πu 212 213 1.006 107 216
H2CS Thioformaldehyde 1 A1 2983 2971 0.996 108 217
    2 A1 1429 1456 1.019 108 218
    3 A1 1091 1059 0.971 108 219
    4 B1 988 990 1.002 108 220
    5 B2 3071 3025 0.985 108 221
    6 B2 981 991 1.010 108 222
H2S2 Disulfane 1 A 2562 2556 0.998 109 223
    2 A 849 882 1.039 109 224
    3 A 494 515 1.042 109 225
    4 A 441 417 0.946 109 226
    5 B 2565 2559 0.998 109 227
    6 B 842 878 1.043 109 228
SO3 Sulfur trioxide 1 A1' 1020 1065 1.044 110 229
    2 A2" 455 498 1.094 110 230
    3 E' 1352 1391 1.029 110 231
    4 E' 484 530 1.094 110 232
BHF2 Difluoroborane 1 A1 2635 2621 0.995 111 233
    2 A1 1165 1164 0.999 111 234
    3 A1 532 542 1.019 111 235
    4 B1 900 924 1.026 111 236
    5 B2 1424 1402 0.985 111 237
BF3 Borane, trifluoro- 1 A1' 882 888 1.007 112 238
    2 A2" 667 691 1.036 112 239
    3 E' 1467 1449 0.988 112 240
    4 E' 465 480 1.032 112 241
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1559 1523 0.977 113 242
    2 Ag 1071 1018 0.950 113 243
    3 Ag 623 603 0.968 113 244
    4 Au 367 364 0.993 113 245
    5 Bu 1042 991 0.951 113 246
    6 Bu 424 423 0.998 113 247
CF3 Trifluoromethyl radical 1 A1 1084 1089 1.004 114 248
    2 A1 694 701 1.011 114 249
    3 E 1262 1260 0.998 114 250
    4 E 504 509 1.010 114 251
NF3 Nitrogen trifluoride 1 A1 1049 1032 0.984 115 252
    2 A1 648 647 0.998 115 253
    3 E 872 907 1.040 115 254
    4 E 482 492 1.020 115 255
AlF3 Aluminum trifluoride 1 A1' 688 690 1.002 116 256
    2 A2" 277 297 1.071 116 257
    3 E' 974 935 0.960 116 258
    4 E' 232 263 1.133 116 259
PF3 Phosphorus trifluoride 1 A1 867 892 1.029 117 260
    2 A1 447 487 1.089 117 261
    3 E 841 860 1.022 117 262
    4 E 315 344 1.093 117 263
BHCl2 Borane, dichloro- 1 A1 2639 2617 0.992 118 264
    2 A1 744 740 0.995 118 265
    4 B1 747 784 1.049 118 266
    5 B2 1056 1089 1.031 118 267
    6 B2 903 892 0.988 118 268
ClNO2 Nitryl chloride 1 A1 1379 1267 0.919 119 269
    2 A1 806 793 0.984 119 270
    3 A1 371 364 0.980 119 271
    4 B1 669 652 0.975 119 272
    5 B2 1875 1684 0.898 119 273
    6 B2 406 408 1.005 119 274
ClF3 Chlorine trifluoride 1 A1 677 752 1.111 120 275
    2 A1 514 529 1.029 120 276
    3 A1 260 328 1.262 120 277
    4 B1 309 328 1.062 120 278
    5 B2 729 702 0.964 120 279
    6 B2 359 442 1.231 120 280
C2Cl2 dichloroacetylene 4 Πg 255 333 1.304 121 281
    5 Πu 172 172 0.998 121 282
AlF2Cl Aluminum chloride difluoride 1 A1 833 820 0.984 122 283
    2 A1 509 500 0.983 122 284
    3 A1 219 250 1.142 122 285
    4 B1 245 260 1.062 122 286
    5 B2 964 900 0.933 122 287
    6 B2 171 200 1.167 122 288
BCl3 Borane, trichloro- 1 A1' 478 471 0.986 123 289
    2 A2" 441 460 1.042 123 290
    3 E' 967 956 0.988 123 291
    4 E' 256 243 0.947 123 292
AlFCl2 Aluminum dichloride fluoride 1 A1 895 850 0.949 124 293
    2 A1 438 450 1.027 124 294
    3 A1 143 150 1.048 124 295
    4 B1 218 220 1.009 124 296
    5 B2 640 610 0.952 124 297
    6 B2 187 200 1.071 124 298
AlCl3 Aluminum trichloride 1 A1' 386 375 0.971 125 299
    2 A2" 189 183 0.968 125 300
    3 E' 631 595 0.943 125 301
    4 E' 138 150 1.084 125 302
PCl3 Phosphorus trichloride 1 A1 489 504 1.031 126 303
    2 A1 247 252 1.021 126 304
    3 E 466 482 1.033 126 305
    4 E 178 198 1.110 126 306
ClSSCl Disulfur dichloride 1 A 572 546 0.955 127 307
    2 A 410 466 1.137 127 308
    3 A 203 202 0.993 127 309
    4 A 93 95 1.024 127 310
    5 B 393 461 1.173 127 311
    6 B 226 244 1.082 127 312
SiH4 Silane 1 A1 2170 2187 1.008 128 313
    2 E 935 975 1.043 128 314
    3 T2 2193 2191 0.999 128 315
    4 T2 847 914 1.079 128 316
CH2NH Methanimine 1 A' 3353 3263 0.973 129 317
    2 A' 3020 3024 1.001 129 318
    3 A' 2918 2914 0.999 129 319
    4 A' 1703 1638 0.962 129 320
    5 A' 1442 1452 1.007 129 321
    6 A' 1314 1344 1.023 129 322
    7 A' 1038 1058 1.019 129 323
    8 A" 1139 1127 0.990 129 324
    9 A" 1058 1061 1.003 129 325
NH2OH hydroxylamine 1 A' 3737 3650 0.977 130 326
    2 A' 3353 3294 0.982 130 327
    3 A' 1612 1605 0.995 130 328
    4 A' 1358 1353 0.997 130 329
    5 A' 1104 1115 1.010 130 330
    6 A' 942 895 0.950 130 331
    7 A" 3434 3359 0.978 130 332
    8 A" 1295 1295 1.000 130 333
    9 A" 446 386 0.866 130 334
CH2CO Ketene 1 A1 3119 3070 0.984 131 335
    2 A1 2251 2152 0.956 131 336
    3 A1 1345 1388 1.032 131 337
    4 A1 1149 1118 0.973 131 338
    5 B1 571 588 1.030 131 339
    6 B1 544 528 0.970 131 340
    7 B2 3211 3166 0.986 131 341
    8 B2 932 977 1.048 131 342
    9 B2 429 433 1.010 131 343
HCOOH Formic acid 1 A' 3607 3570 0.990 132 344
    2 A' 2955 2943 0.996 132 345
    3 A' 1832 1770 0.966 132 346
    4 A' 1345 1387 1.031 132 347
    5 A' 1281 1229 0.960 132 348
    6 A' 1126 1105 0.981 132 349
    7 A' 615 625 1.017 132 350
    8 A" 1016 1033 1.017 132 351
    9 A" 725 638 0.880 132 352
HNO3 Nitric acid 1 A' 3625 3550 0.979 133 353
    2 A' 1809 1708 0.944 133 354
    3 A' 1367 1331 0.974 133 355
    4 A' 1267 1325 1.046 133 356
    5 A' 903 879 0.973 133 357
    6 A' 656 647 0.987 133 358
    7 A' 579 579 1.000 133 359
    8 A" 782 762 0.975 133 360
    9 A" 502 456 0.908 133 361
C3O2 Carbon suboxide 1 Σg 2267 2196 0.969 134 362
    2 Σg 777 786 1.011 134 363
    3 Σu 2438 2258 0.926 134 364
    4 Σu 1636 1573 0.961 134 365
    5 Πg 576 573 0.994 134 366
    6 Πu 588 550 0.936 134 367
    7 Πu 96 61 0.635 134 368
CH3F Methyl fluoride 1 A1 2943 2930 0.996 135 369
    2 A1 1434 1464 1.021 135 370
    3 A1 1100 1049 0.954 135 371
    4 E 3026 3006 0.993 135 372
    5 E 1411 1467 1.039 135 373
    6 E 1150 1182 1.028 135 374
FNO3 Fluorine nitrate 1 A' 1903 1759 0.925 136 375
    2 A' 1378 1301 0.944 136 376
    3 A' 974 928 0.953 136 377
    4 A' 806 804 0.998 136 378
    5 A' 656 633 0.965 136 379
    6 A' 452 455 1.006 136 380
    7 A' 291 303 1.040 136 381
    8 A" 716 709 0.991 136 382
    9 A" 190 152 0.802 136 383
SiH3F monofluorosilane 1 A1 2186 2206 1.009 137 384
    2 A1 973 990