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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)=FULL/cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.958 ± 0.020 70 347 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1412 1360 0.963 1 1
Li2 Lithium diatomic 1 Σg 345 346 1.004 2 2
NaH sodium hydride 1 Σ 1072 1133 1.057 3 3
Na2 Sodium diatomic 1 Σg 176 158 0.896 4 4
BeH beryllium monohydride 1 Σ 2062 1987 0.964 5 5
C2 Carbon diatomic 1 Σg 1871 1827 0.977 6 6
CN Cyano radical 1 Σ 2135 2042 0.957 7 7
N2 Nitrogen diatomic 1 Σg 2366 2330 0.985 8 8
    1 Σg 1750 1733 0.990 8 9
P2 Phosphorus diatomic 1 Σg 777 775 0.998 9 10
BeO beryllium oxide 1 Σ 1471 1435 0.975 10 11
CO Carbon monoxide 1 Σ 2171 2143 0.987 11 12
    1 Σ 1797     11 13
MgO magnesium oxide 1 Σ 798 775 0.971 12 14
SiO Silicon monoxide 1 Σ 1228 1230 1.001 13 15
HS Mercapto radical 1 Σ 2696 2599 0.964 14 16
SO Sulfur monoxide 1 Σ 1146 1138 0.993 15 17
    1 Σ 1085 1054 0.972 15 18
SiS silicon monosulfide 1 Σ 746 744 0.998 16 19
HF Hydrogen fluoride 1 Σ 4197 3961 0.944 17 20
F2 Fluorine diatomic 1 Σg 921 894 0.970 18 21
AlF Aluminum monofluoride 1 Σ 793 793 0.999 19 22
SF Monosulfur monofluoride 1 Σ 840 829 0.986 20 23
HCl Hydrogen chloride 1 Σ 3001 2886 0.962 21 24
BeCl beryllium monochloride 1 Σ 855 847 0.990 22 25
ClO Monochlorine monoxide 1 Σ 837 843 1.006 23 26
ClF Chlorine monofluoride 1 Σ 777 773 0.995 24 27
NaCl Sodium Chloride 1 Σ 358 361 1.008 25 28
AlCl Aluminum monochloride 1 Σ 488 478 0.979 26 29
SCl sulfur monochloride 1 Σ 573 577 1.007 27 30
Cl2 Chlorine diatomic 1 Σg 551 554 1.006 28 31
BeH2 beryllium dihydride 2 Σu 2238 2159 0.965 29 32
    3 Πu 718 698 0.973 29 33
MgH2 magnesium dihydride 2 Σu 1711 1572 0.919 30 34
    3 Πu 529 440 0.832 30 35
SiH2 silicon dihydride 1 A1 2073 1996 0.963 31 36
    2 A1 1023 999 0.976 31 37
    3 B2 2075 1993 0.961 31 38
HCN Hydrogen cyanide 1 Σ 3459 3312 0.957 32 39
    2 Σ 2129 2089 0.981 32 40
    3 Π 727 712 0.980 32 41
H2O Water 1 A1 3857 3657 0.948 33 42
    2 A1 1668 1595 0.956 33 43
    3 B2 3962 3756 0.948 33 44
HNO Nitrosyl hydride 1 A' 2955 2684 0.908 34 45
    2 A' 1609 1565 0.973 34 46
    3 A' 1552 1501 0.967 34 47
CO2 Carbon dioxide 1 Σg 1358 1333 0.982 35 48
    2 Σu 2413 2349 0.973 35 49
    3 Πu 666 667 1.002 35 50
N2O Nitrous oxide 1 Σ 2590 2224 0.859 36 51
    2 Σ 1381 1285 0.930 36 52
    3 Π 537 589 1.096 36 53
H2S Hydrogen sulfide 1 A1 2723 2615 0.960 37 54
    2 A1 1212 1183 0.976 37 55
    3 B2 2737 2626 0.959 37 56
SO2 Sulfur dioxide 1 A1 1155 1151 0.997 38 57
    2 A1 517 518 1.002 38 58
    3 B2 1361 1362 1.001 38 59
FNO Nitrosyl fluoride 1 A' 1868 1844 0.987 39 60
    2 A' 806 766 0.951 39 61
    3 A' 551 520 0.944 39 62
ClCN chlorocyanogen 1 Σ 2263 2216 0.979 40 63
    2 Σ 744 744 1.000 40 64
    3 Π 395 378 0.957 40 65
BH3 boron trihydride 2 A2" 1155 1148 0.993 41 66
    3 E' 2721 2602 0.956 41 67
    4 E' 1219 1197 0.982 41 68
AlH3 aluminum trihydride 1 A1' 1934 1900 0.982 42 69
    2 A2" 720 698 0.969 42 70
    3 E' 1939 1883 0.971 42 71
    4 E' 791 783 0.990 42 72
C2H2 Acetylene 1 Σg 3534 3374 0.955 43 73
    2 Σg 2016 1974 0.979 43 74
    3 Σu 3410 3289 0.965 43 75
    4 Πg 589 612 1.038 43 76
    5 Πu 754 730 0.969 43 77
NH3 Ammonia 1 A1 3499 3337 0.954 44 78
    2 A1 1101 950 0.863 44 79
    3 E 3620 3444 0.951 44 80
    4 E 1694 1627 0.961 44 81
PH3 Phosphine 1 A1 2418 2323 0.961 45 82
    2 A1 1021 992 0.972 45 83
    3 E 2429 2328 0.958 45 84
    4 E 1146 1118 0.976 45 85
P4 Phosphorus tetramer 1 A1 621 601 0.967 46 86
    2 E 374 361 0.965 46 87
    3 T2 470 467 0.993 46 88
H2CO Formaldehyde 1 A1 2954 2782 0.942 47 89
    2 A1 1792 1746 0.974 47 90
    3 A1 1556 1500 0.964 47 91
    4 B1 1207 1167 0.967 47 92
    5 B2 3000 2843 0.948 47 93
    6 B2 1286 1249 0.972 47 94
H2O2 Hydrogen peroxide 1 A 3826 3599 0.941 48 95
    2 A 1442 1402 0.972 48 96
    3 A 917 877 0.957 48 97
    4 A 366 371 1.015 48 98
    5 B 3825 3608 0.943 48 99
    6 B 1331 1266 0.951 48 100
H2CS Thioformaldehyde 1 A1 3112 2971 0.955 49 101
    2 A1 1510 1456 0.964 49 102
    3 A1 1073 1059 0.987 49 103
    4 B1 1021 990 0.970 49 104
    5 B2 3180 3025 0.951 49 105
    6 B2 1012 991 0.979 49 106
H2S2 Disulfane 1 A 2675 2556 0.955 50 107
    2 A 899 882 0.981 50 108
    3 A 523 515 0.983 50 109
    4 A 432 417 0.965 50 110
    5 B 2677 2559 0.956 50 111
    6 B 898 878 0.978 50 112
BF3 Borane, trifluoro- 1 A1' 904 888 0.982 51 113
    2 A2" 706 691 0.979 51 114
    3 E' 1500 1449 0.966 51 115
    4 E' 486 480 0.988 51 116
AlF3 Aluminum trifluoride 1 A1' 693 690 0.995 52 117
    2 A2" 302 297 0.983 52 118
    3 E' 963 935 0.971 52 119
    4 E' 239 263 1.101 52 120
BCl3 Borane, trichloro- 1 A1' 482 471 0.978 53 121
    2 A2" 467 460 0.985 53 122
    3 E' 984 956 0.971 53 123
    4 E' 259 243 0.937 53 124
CH4 Methane 1 A1 3055 2917 0.955 54 125
    2 E 1585 1534 0.968 54 126
    3 T2 3159 3019 0.956 54 127
    4 T2 1353 1306 0.965 54 128
HCOOH Formic acid 1 A' 3782 3570 0.944 55 129
    2 A' 3106 2943 0.948 55 130
    3 A' 1837 1770 0.964 55 131
    4 A' 1429 1387 0.971 55 132
    5 A' 1331 1229 0.924 55 133
    6 A' 1144 1105 0.966 55 134
    7 A' 634 625 0.986 55 135
    8 A" 1078 1033 0.958 55 136
    9 A" 682 638 0.935 55 137
C2H4 Ethylene 1 Ag 3181 3026 0.951 56 138
    2 Ag 1684 1623 0.964 56 139
    3 Ag 1378 1342 0.974 56 140
    4 Au 1051 1023 0.973 56 141
    5 B1u 3159 2989 0.946 56 142
    6 B1u 1487 1444 0.971 56 143
    7 B2g 954 940 0.985 56 144
    8 B2u 3250 3105 0.955 56 145
    9 B2u 827 826 0.999 56 146
    10 B3g 3216 3086 0.960 56 147
    11 B3g 1244 1217 0.978 56 148
    12 B3u 980 949 0.969 56 149
CH3OH Methyl alcohol 1 A' 3884 3681 0.948 57 150
    2 A' 3132 3000 0.958 57 151
    3 A' 3028 2844 0.939 57 152
    4 A' 1536 1477 0.961 57 153
    5 A' 1499 1455 0.971 57 154
    6 A' 1396 1345 0.964 57 155
    7 A' 1103 1060 0.961 57 156
    8 A' 1070 1033 0.966 57 157
    9 A" 3067 2960 0.965 57 158
    10 A" 1521 1477 0.971 57 159
    11 A" 1188 1165 0.981 57 160
    12 A" 307 200 0.652 57 161
CHONH2 formamide 1 A' 3771 3564 0.945 58 162
    2 A' 3635 3439 0.946 58 163
    3 A' 3000 2854 0.951 58 164
    4 A' 1820 1754 0.964 58 165
    5 A' 1637 1577 0.964 58 166
    6 A' 1442 1390 0.964 58 167
    7 A' 1287 1258 0.978 58 168
    8 A' 1057 1046 0.989 58 169
    9 A' 566 581 1.026 58 170
    10 A" 1069 1021 0.955 58 171
    11 A" 641 603 0.940 58 172
    12 A" 67 289 4.294 58 173
B2Cl4 Diboron tetrachloride 1 A1 1176 1122 0.954 59 174
    2 A1 412 401 0.973 59 175
    3 A1 175 176 1.007 59 176
    5 B2 747 728 0.974 59 177
    6 B2 294 289 0.981 59 178
    7 E 950 917 0.966 59 179
    8 E 506 512 1.012 59 180
    9 E 97 104 1.074 59 181
CH2CCH2 allene 1 A1 1091 3015 2.764 60 182
    8 E 1502 3086 2.055 60 183
    9 E 1025 999 0.975 60 184
    10 E 877 841 0.958 60 185
    11 E 348 355 1.021 60 186
CH2N4 1H-Tetrazole 1 A' 3702 3447 0.931 61 187
    2 A' 3318 3102 0.935 61 188
    3 A' 1519 1441 0.949 61 189
    4 A' 1481 1384 0.934 61 190
    5 A' 1290 1259 0.976 61 191
    6 A' 1276 1159 0.908 61 192
    7 A' 1159 1084 0.935 61 193
    8 A' 1070 1015 0.949 61 194
    9 A' 1055 1002 0.950 61 195
    10 A' 1011 969 0.959 61 196
    11 A' 965 925 0.959 61 197
    12 A" 899 906 1.008 61 198
    13 A" 740 663 0.896 61 199
    14 A" 694 658 0.948 61 200
    15 A" 594 578 0.973 61 201
C2H6 Ethane 1 A1g 3061 2954 0.965 62 202
    2 A1g 1439 1388 0.965 62 203
    3 A1g 1023 995 0.973 62 204
    4 A1u 337 289 0.859 62 205
    5 A2u 3060 2896 0.947 62 206
    6 A2u 1415 1379 0.975 62 207
    7 Eg 3101 2969 0.957 62 208
    8 Eg 1525 1468 0.962 62 209
    9 Eg 1235 1190 0.964 62 210
    10 Eu 3124 2985 0.955 62 211
    11 Eu 1526 1469 0.963 62 212
    12 Eu 828 822 0.993 62 213
C3H5 Allyl radical 1 A1 3260 3114 0.955 63 214
    2 A1 3187 3048 0.956 63 215
    4 A1 1546 1488 0.962 63 216
    5 A1 1283 1245 0.971 63 217
    6 A1 1048 1066 1.017 63 218
    7 A1 432 427 0.988 63 219
    9 A2 563 549 0.975 63 220
    10 B1 1025 968 0.944 63 221
    11 B1 830 802 0.966 63 222
    12 B1 546 518 0.948 63 223
    13 B2 3254 3105 0.954 63 224
    14 B2 3174 3016 0.950 63 225
    15 B2 1534 1463 0.954 63 226
    16 B2 1435 1389 0.968 63 227
    17 B2 1197 1182 0.987 63 228
C3H3NO Oxazole 1 A' 3329 3170 0.952 64 229
    2 A' 3305 3144 0.951 64 230
    3 A' 3292 3141 0.954 64 231
    4 A' 1591 1537 0.966 64 232
    5 A' 1555 1504 0.967 64 233
    6 A' 1371 1324 0.966 64 234
    7 A' 1295 1252 0.967 64 235
    8 A' 1188 1139 0.959 64 236
    9 A' 1124 1086 0.966 64 237
    10 A' 1117 1078 0.965 64 238
    11 A' 1084 1046 0.965 64 239
    12 A' 927 899 0.970 64 240
    13 A' 916 854 0.933 64 241
    14 A" 894 907 1.014 64 242
    15 A" 872 830 0.951 64 243
    16 A" 781 750 0.960 64 244
    17 A" 663 647 0.976 64 245
    18 A" 625 607 0.970 64 246
C3H6 Cyclopropane 1 A1' 3178 3038 0.956 65 247
    2 A1' 1539 1479 0.961 65 248
    3 A1' 1228 1188 0.968 65 249
    4 A1" 1168 1126 0.964 65 250
    5 A2' 1095 1070 0.977 65 251
    6 A2" 3252 3103 0.954 65 252
    7 A2" 863 854 0.989 65 253
    8 E' 3167 3025 0.955 65 254
    9 E' 1488 1438 0.967 65 255
    10 E' 1066 1029 0.965 65 256
    11 E' 902 866 0.960 65 257
    12 E" 3232 3082 0.954 65 258
    13 E" 1223 1188 0.972 65 259
    14 E" 745 739 0.992 65 260
CH2CHCH3 Propene 1 A' 3235 3090 0.955 66 261
    2 A' 3172 3013 0.950 66 262
    3 A' 3158 2991 0.947 66 263
    4 A' 3116 2954 0.948 66 264
    5 A' 3047 2871 0.942 66 265
    6 A' 1711 1650 0.964 66 266
    7 A' 1513 1470 0.971 66 267
    8 A' 1465 1420 0.969 66 268
    9 A' 1416 1378 0.973 66 269
    10 A' 1330 1297 0.975 66 270
    11 A' 1200 1171 0.976 66 271
    12 A' 949 963 1.015 66 272
    13 A' 938 920 0.981 66 273
    14 A' 421 428 1.017 66 274
    15 A" 3094 2954 0.955 66 275
    16 A" 1500 1443 0.962 66 276
    17 A" 1079 1045 0.968 66 277
    18 A" 1027 991 0.965 66 278
    19 A" 946 912 0.964 66 279
    20 A" 595 578 0.972 66 280
    21 A" 209 174 0.833 66 281
CHCCH2CH3 1-Butyne 1 A' 3481 3332 0.957 67 282
    2 A' 3127 2988 0.956 67 283
    3 A' 3066     67 284
    4 A' 3060     67 285
    5 A' 2188 2116 0.967 67 286
    6 A' 1524 1470 0.965 67 287
    7 A' 1497 1446 0.966 67 288
    8 A' 1423 1385 0.974 67 289
    9 A' 1366 1322 0.968 67 290
    10 A' 1101 1070 0.972 67 291
    11 A' 1042 1008 0.967 67 292
    12 A' 855 840 0.983 67 293
    13 A' 647 634 0.980 67 294
    14 A' 513 509 0.992 67 295
    15 A' 195 197 1.009 67 296
    16 A" 3132 2988 0.954 67 297
    17 A" 3081 2939 0.954 67 298
    18 A" 1517 1462 0.964 67 299
    19 A" 1305 1261 0.966 67 300
    20 A" 1118 1090 0.975 67 301
    21 A" 789 782 0.991 67 302
    22 A" 649 630 0.970 67 303
    23 A" 359 344 0.958 67 304
    24 A" 231 213 0.923 67 305
C6H6 Benzene 1 A1g 3228 3062 0.949 68 306
    2 A1g 1014 992 0.978 68 307
    3 A2g 1379 1326 0.962 68 308
    4 A2u 700 673 0.961 68 309
    5 B1u 3169 3068 0.968 68 310
    6 B1u 1016 1010 0.994 68 311
    7 B2g 996 995 0.999 68 312
    8 B2g 710 703 0.990 68 313
    9 B2u 1345 1310 0.974 68 314
    10 B2u 1181 1150 0.973 68 315
    11 E1g 876 849 0.969 68 316
    12 E1u 3211 3063 0.954 68 317
    13 E1u 1518 1486 0.979 68 318
    14 E1u 1064 1038 0.975 68 319
    15 E2g 3188 3047 0.956 68 320
    16 E2g 1649 1596 0.968 68 321
    17 E2g 1208 1178 0.975 68 322
    18 E2g 611 606 0.992 68 323
    19 E2u 984 975 0.991 68 324
    20 E2u 411 410 0.998 68 325

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.

40 250 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 200 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 150 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 100 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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