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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
P2 Phosphorus diatomic 1 Σg 777 775 0.998 9 9
BeO beryllium oxide 1 Σ 1471 1435 0.975 10 10
CO Carbon monoxide 1 Σ 2171 2143 0.987 11 11
MgO magnesium oxide 1 Σ 798 775 0.971 12 12
SiO Silicon monoxide 1 Σ 1228 1230 1.001 13 13
HS Mercapto radical 1 Σ 2696 2599 0.964 14 14
SO Sulfur monoxide 1 Σ 1146 1138 0.993 15 15
SiS silicon monosulfide 1 Σ 746 744 0.999 16 16
HF Hydrogen fluoride 1 Σ 4197 3961 0.944 17 17
F2 Fluorine diatomic 1 Σg 921 894 0.970 18 18
AlF Aluminum monofluoride 1 Σ 793 793 0.999 19 19
SF Monosulfur monofluoride 1 Σ 840 829 0.986 20 20
HCl Hydrogen chloride 1 Σ 3001 2886 0.962 21 21
BeCl beryllium monochloride 1 Σ 855 847 0.990 22 22
ClO Monochlorine monoxide 1 Σ 837 843 1.006 23 23
ClF Chlorine monofluoride 1 Σ 777 773 0.995 24 24
NaCl Sodium Chloride 1 Σ 358 361 1.008 25 25
AlCl Aluminum monochloride 1 Σ 488 478 0.979 26 26
SCl sulfur monochloride 1 Σ 573 577 1.007 27 27
Cl2 Chlorine diatomic 1 Σg 551 554 1.006 28 28
BeH2 beryllium dihydride 2 Σu 2238 2159 0.965 29 29
    3 Πu 718 698 0.973 29 30
MgH2 magnesium dihydride 2 Σu 1711 1572 0.919 30 31
    3 Πu 529 440 0.832 30 32
SiH2 silicon dihydride 1 A1 2073 1996 0.963 31 33
    2 A1 1023 999 0.976 31 34
    3 B2 2075 1993 0.961 31 35
HCN Hydrogen cyanide 1 Σ 3459 3312 0.957 32 36
    2 Σ 2129 2089 0.981 32 37
    3 Π 727 712 0.980 32 38
H2O Water 1 A1 3857 3657 0.948 33 39
    2 A1 1668 1595 0.956 33 40
    3 B2 3962 3756 0.948 33 41
HNO Nitrosyl hydride 1 A' 2955 2684 0.908 34 42
    2 A' 1609 1565 0.973 34 43
    3 A' 1552 1501 0.967 34 44
CO2 Carbon dioxide 1 Σg 1358 1333 0.982 35 45
    2 Σu 2413 2349 0.973 35 46
    3 Πu 666 667 1.002 35 47
N2O Nitrous oxide 1 Σ 2590 2224 0.859 36 48
    2 Σ 1381 1285 0.930 36 49
    3 Π 537 589 1.096 36 50
H2S Hydrogen sulfide 1 A1 2723 2615 0.960 37 51
    2 A1 1212 1183 0.976 37 52
    3 B2 2737 2626 0.959 37 53
SO2 Sulfur dioxide 1 A1 1155 1151 0.997 38 54
    2 A1 517 518 1.002 38 55
    3 B2 1361 1362 1.001 38 56
FNO Nitrosyl fluoride 1 A' 1868 1844 0.987 39 57
    2 A' 806 766 0.951 39 58
    3 A' 551 520 0.944 39 59
ClCN chlorocyanogen 1 Σ 2263 2216 0.979 40 60
    2 Σ 744 744 1.000 40 61
    3 Π 395 378 0.957 40 62
BH3 boron trihydride 2 A2" 1155 1148 0.993 41 63
    3 E' 2721 2602 0.956 41 64
    4 E' 1219 1197 0.982 41 65
AlH3 aluminum trihydride 1 A1' 1934 1900 0.982 42 66
    2 A2" 720 698 0.969 42 67
    3 E' 1939 1883 0.971 42 68
    4 E' 791 783 0.990 42 69
C2H2 Acetylene 1 Σg 3534 3374 0.955 43 70
    2 Σg 2016 1974 0.979 43 71
    3 Σu 3410 3289 0.965 43 72
    4 Πg 589 612 1.038 43 73
    5 Πu 754 730 0.969 43 74
NH3 Ammonia 1 A1 3499 3337 0.954 44 75
    2 A1 1101 950 0.863 44 76
    3 E 3620 3444 0.951 44 77
    4 E 1694 1627 0.961 44 78
PH3 Phosphine 1 A1 2418 2323 0.961 45 79
    2 A1 1021 992 0.972 45 80
    3 E 2429 2328 0.958 45 81
    4 E 1146 1118 0.976 45 82
P4 Phosphorus tetramer 1 A1 621 601 0.967 46 83
    2 E 374 361 0.965 46 84
    3 T2 470 467 0.993 46 85
H2CO Formaldehyde 1 A1 2954 2782 0.942 47 86
    2 A1 1792 1746 0.974 47 87
    3 A1 1556 1500 0.964 47 88
    4 B1 1207 1167 0.967 47 89
    5 B2 3000 2843 0.948 47 90
    6 B2 1286 1249 0.972 47 91
H2O2 Hydrogen peroxide 1 A 3826 3599 0.941 48 92
    2 A 1442 1402 0.972 48 93
    3 A 917 877 0.957 48 94
    4 A 366 371 1.015 48 95
    5 B 3825 3608 0.943 48 96
    6 B 1331 1266 0.951 48 97
H2CS Thioformaldehyde 1 A1 3112 2971 0.955 49 98
    2 A1 1510 1456 0.964 49 99
    3 A1 1073 1059 0.987 49 100
    4 B1 1021 990 0.970 49 101
    5 B2 3180 3025 0.951 49 102
    6 B2 1012 991 0.979 49 103
H2S2 Disulfane 1 A 2675 2556 0.955 50 104
    2 A 899 882 0.981 50 105
    3 A 523 515 0.983 50 106
    4 A 432 417 0.965 50 107
    5 B 2677 2559 0.956 50 108
    6 B 898 878 0.978 50 109
BF3 Borane, trifluoro- 1 A1' 904 888 0.982 51 110
    2 A2" 706 691 0.979 51 111
    3 E' 1500 1449 0.966 51 112
    4 E' 486 480 0.988 51 113
AlF3 Aluminum trifluoride 1 A1' 693 690 0.995 52 114
    2 A2" 302 297 0.983 52 115
    3 E' 963 935 0.971 52 116
    4 E' 239 263 1.101 52 117
BCl3 Borane, trichloro- 1 A1' 482 471 0.978 53 118
    2 A2" 467 460 0.985 53 119
    3 E' 984 956 0.971 53 120
    4 E' 259 243 0.937 53 121
CH4 Methane 1 A1 3055 2917 0.955 54 122
    2 E 1585 1534 0.968 54 123
    3 T2 3159 3019 0.956 54 124
    4 T2 1353 1306 0.965 54 125
HCOOH Formic acid 1 A' 3782 3570 0.944 55 126
    2 A' 3106 2943 0.948 55 127
    3 A' 1837 1770 0.964 55 128
    4 A' 1429 1387 0.971 55 129
    5 A' 1331 1229 0.924 55 130
    6 A' 1144 1105 0.966 55 131
    7 A' 634 625 0.986 55 132
    8 A" 1078 1033 0.958 55 133
    9 A" 682 638 0.935 55 134
C2H4 Ethylene 1 Ag 3181 3026 0.951 56 135
    2 Ag 1684 1623 0.964 56 136
    3 Ag 1378 1342 0.974 56 137
    4 Au 1051 1023 0.973 56 138
    5 B1u 3159 2989 0.946 56 139
    6 B1u 1487 1444 0.971 56 140
    7 B2g 954 940 0.985 56 141
    8 B2u 3250 3105 0.955 56 142
    9 B2u 827 826 0.999 56 143
    10 B3g 3216 3086 0.960 56 144
    11 B3g 1244 1217 0.978 56 145
    12 B3u 980 949 0.969 56 146
CH3OH Methyl alcohol 1 A' 3884 3681 0.948 57 147
    2 A' 3132 3000 0.958 57 148
    3 A' 3028 2844 0.939 57 149
    4 A' 1536 1477 0.961 57 150
    5 A' 1499 1455 0.971 57 151
    6 A' 1396 1345 0.964 57 152
    7 A' 1103 1060 0.961 57 153
    8 A' 1070 1033 0.966 57 154
    9 A" 3067 2960 0.965 57 155
    10 A" 1521 1477 0.971 57 156
    11 A" 1188 1165 0.981 57 157
    12 A" 307 200 0.652 57 158
CHONH2 formamide 1 A' 3771 3564 0.945 58 159
    2 A' 3635 3439 0.946 58 160
    3 A' 3000 2854 0.951 58 161
    4 A' 1820 1754 0.964 58 162
    5 A' 1637 1577 0.964 58 163
    6 A' 1442 1390 0.964 58 164
    7 A' 1287 1258 0.978 58 165
    8 A' 1057 1046 0.989 58 166
    9 A' 566 581 1.026 58 167
    10 A" 1069 1021 0.955 58 168
    11 A" 641 603 0.940 58 169
    12 A" 67 289 4.294 58 170
B2Cl4 Diboron tetrachloride 1 A1 1176 1122 0.954 59 171
    2 A1 412 401 0.973 59 172
    3 A1 175 176 1.007 59 173
    5 B2 747 728 0.974 59 174
    6 B2 294 289 0.981 59 175
    7 E 950 917 0.966 59 176
    8 E 506 512 1.012 59 177
    9 E 97 104 1.074 59 178
CH2CCH2 allene 1 A1 3169 3015 0.952 60 179
    2 A1 1502 1443 0.961 60 180
    3 A1 1091 1073 0.984 60 181
    4 B1 877 865 0.986 60 182
    5 B2 3166 3007 0.950 60 183
    6 B2 2027 1957 0.965 60 184
    7 B2 1451 1398 0.963 60 185
    8 E 3231 3086 0.955 60 186
    9 E 1025 999 0.975 60 187
    10 E 877 841 0.959 60 188
    11 E 348 355 1.021 60 189
CH2N4 1H-Tetrazole 1 A' 3702 3447 0.931 61 190
    2 A' 3318 3102 0.935 61 191
    3 A' 1519 1441 0.949 61 192
    4 A' 1481 1384 0.934 61 193
    5 A' 1290 1259 0.976 61 194
    6 A' 1276 1159 0.908 61 195
    7 A' 1159 1084 0.935 61 196
    8 A' 1070 1015 0.949 61 197
    9 A' 1055 1002 0.950 61 198
    10 A' 1011 969 0.959 61 199
    11 A' 965 925 0.959 61 200
    12 A" 899 906 1.008 61 201
    13 A" 740 663 0.896 61 202
    14 A" 694 658 0.948 61 203
    15 A" 594 578 0.973 61 204
C2H6 Ethane 1 A1g 3061 2954 0.965 62 205
    2 A1g 1439 1388 0.965 62 206
    3 A1g 1023 995 0.973 62 207
    4 A1u 337 289 0.859 62 208
    5 A2u 3060 2896 0.947 62 209
    6 A2u 1415 1379 0.975 62 210
    7 Eg 3101 2969 0.957 62 211
    8 Eg 1525 1468 0.962 62 212
    9 Eg 1235 1190 0.964 62 213
    10 Eu 3124 2985 0.955 62 214
    11 Eu 1526 1469 0.963 62 215
    12 Eu 828 822 0.993 62 216
C3H5 Allyl radical 1 A1 3260 3114 0.955 63 217
    2 A1 3187 3048 0.956 63 218
    4 A1 1546 1488 0.962 63 219
    5 A1 1283 1245 0.971 63 220
    6 A1 1048 1066 1.017 63 221
    7 A1 432 427 0.988 63 222
    9 A2 563 549 0.975 63 223
    10 B1 1025 968 0.944 63 224
    11 B1 830 802 0.966 63 225
    12 B1 546 518 0.948 63 226
    13 B2 3254 3105 0.954 63 227
    14 B2 3174 3016 0.950 63 228
    15 B2 1534 1463 0.954 63 229
    16 B2 1435 1389 0.968 63 230
    17 B2 1197 1182 0.987 63 231
C3H3NO Oxazole 1 A' 3329 3170 0.952 64 232
    2 A' 3305 3144 0.951 64 233
    3 A' 3292 3141 0.954 64 234
    4 A' 1591 1537 0.966 64 235
    5 A' 1555 1504 0.967 64 236
    6 A' 1371 1324 0.966 64 237
    7 A' 1295 1252 0.967 64 238
    8 A' 1188 1139 0.959 64 239
    9 A' 1124 1086 0.966 64 240
    10 A' 1117 1078 0.965 64 241
    11 A' 1084 1046 0.965 64 242
    12 A' 927 899 0.970 64 243
    13 A' 916 854 0.933 64 244
    14 A" 894 907 1.014 64 245
    15 A" 872 830 0.951 64 246
    16 A" 781 750 0.960 64 247
    17 A" 663 647 0.976 64 248
    18 A" 625 607 0.970 64 249
C3H6 Cyclopropane 1 A1' 3178 3038 0.956 65 250
    2 A1' 1539 1479 0.961 65 251
    3 A1' 1228 1188 0.968 65 252
    4 A1" 1168 1126 0.964 65 253
    5 A2' 1095 1070 0.977 65 254
    6 A2" 3252 3103 0.954 65 255
    7 A2" 863 854 0.989 65 256
    8 E' 3167 3025 0.955 65 257
    9 E' 1488 1438 0.967 65 258
    10 E' 1066 1029 0.965 65 259
    11 E' 902 866 0.960 65 260
    12 E" 3232 3082 0.954 65 261
    13 E" 1223 1188 0.972 65 262
    14 E" 745 739 0.992 65 263
CH2CHCH3 Propene 1 A' 3235 3090 0.955 66 264
    2 A' 3172 3013 0.950 66 265
    3 A' 3158 2991 0.947 66 266
    4 A' 3116 2954 0.948 66 267
    5 A' 3047 2871 0.942 66 268
    6 A' 1711 1650 0.964 66 269
    7 A' 1513 1470 0.971 66 270
    8 A' 1465 1420 0.969 66 271
    9 A' 1416 1378 0.973 66 272
    10 A' 1330 1297 0.975 66 273
    11 A' 1200 1171 0.976 66 274
    12 A' 949 963 1.015 66 275
    13 A' 938 920 0.981 66 276
    14 A' 421 428 1.017 66 277
    15 A" 3094 2954 0.955 66 278
    16 A" 1500 1443 0.962 66 279
    17 A" 1079 1045 0.968 66 280
    18 A" 1027 991 0.965 66 281
    19 A" 946 912 0.964 66 282
    20 A" 595 578 0.972 66 283
    21 A" 209 174 0.833 66 284
CHCCH2CH3 1-Butyne 1 A' 3481 3332 0.957 67 285
    2 A' 3127 2988 0.956 67 286
    3 A' 3066     67 287
    4 A' 3060     67 288
    5 A' 2188 2116 0.967 67 289
    6 A' 1524 1470 0.965 67 290
    7 A' 1497 1446 0.966 67 291
    8 A' 1423 1385 0.974 67 292
    9 A' 1366 1322 0.968 67 293
    10 A' 1101 1070 0.972 67 294
    11 A' 1042 1008 0.967 67 295
    12 A' 855 840 0.983 67 296
    13 A' 647 634 0.980 67 297
    14 A' 513 509 0.992 67 298
    15 A' 195 197 1.009 67 299
    16 A" 3132 2988 0.954 67 300
    17 A" 3081 2939 0.954 67 301
    18 A" 1517 1462 0.964 67 302
    19 A" 1305 1261 0.966 67 303
    20 A" 1118 1090 0.975 67 304
    21 A" 789 782 0.991 67 305
    22 A" 649 630 0.970 67 306
    23 A" 359 344 0.958 67 307
    24 A" 231 213 0.923 67 308
C6H6 Benzene 1 A1g 3228 3062 0.949 68 309
    2 A1g 1014 992 0.978 68 310
    3 A2g 1379 1326 0.962 68 311
    4 A2u 700 673 0.961 68 312
    5 B1u 3169 3068 0.968 68 313
    6 B1u 1016 1010 0.994 68 314
    7 B2g 996 995 0.999 68 315
    8 B2g 710 703 0.990 68 316
    9 B2u 1345 1310 0.974 68 317
    10 B2u 1181 1150 0.973 68 318
    11 E1g 876 849 0.969 68 319
    12 E1u 3211 3063 0.954 68 320
    13 E1u 1518 1486 0.979 68 321
    14 E1u 1064 1038 0.975 68 322
    15 E2g 3188 3047 0.956 68 323
    16 E2g 1649 1596 0.968 68 324
    17 E2g 1208 1178 0.975 68 325
    18 E2g 611 606 0.992 68 326
    19 E2u 984 975 0.991 68 327
    20 E2u 411 410 0.998 68 328

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