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Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)=FULL/cc-pVDZ

Scale factor How many Source
Molecules Vibrations
0.963 ± 0.032 69 353 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2930 2782 0.949 1 1
    2 A1 1790 1746 0.976 1 2
    3 A1 1537 1500 0.976 1 3
    4 B1 1178 1167 0.991 1 4
    5 B2 2993 2843 0.950 1 5
    6 B2 1267 1249 0.986 1 6
HCOOH Formic acid 1 A' 3748 3570 0.952 2 7
    2 A' 3087 2943 0.953 2 8
    3 A' 1847 1770 0.959 2 9
    4 A' 1417 1387 0.979 2 10
    5 A' 1337 1229 0.919 2 11
    6 A' 1149 1105 0.961 2 12
    7 A' 630 625 0.992 2 13
    8 A" 1056 1033 0.978 2 14
    9 A" 694 638 0.920 2 15
CH3OH Methyl alcohol 1 A' 3842 3681 0.958 3 16
    2 A' 3141 3000 0.955 3 17
    3 A' 3003 2844 0.947 3 18
    4 A' 1509 1477 0.979 3 19
    5 A' 1486 1455 0.979 3 20
    6 A' 1406 1345 0.956 3 21
    7 A' 1103 1060 0.961 3 22
    8 A' 1075 1033 0.961 3 23
    9 A" 3060 2960 0.967 3 24
    10 A" 1492 1477 0.990 3 25
    11 A" 1173 1165 0.993 3 26
    12 A" 348 200 0.574 3 27
C6H6 Benzene 1 A1g 3218 3062 0.951 4 28
    2 A1g 1006 992 0.986 4 29
    3 A2g 1353 1326 0.980 4 30
    4 A2u 680 673 0.990 4 31
    5 B1u 3179 3068 0.965 4 32
    6 B1u 995 1010 1.015 4 33
    7 B2g 952 995 1.045 4 34
    8 B2g 629 703 1.118 4 35
    9 B2u 1344 1310 0.975 4 36
    10 B2u 1152 1150 0.998 4 37
    11 E1g 850 849 0.999 4 38
    12 E1u 3207 3063 0.955 4 39
    13 E1u 1501 1486 0.990 4 40
    14 E1u 1051 1038 0.988 4 41
    15 E2g 3189 3047 0.955 4 42
    16 E2g 1643 1596 0.971 4 43
    17 E2g 1182 1178 0.997 4 44
    18 E2g 604 606 1.004 4 45
    19 E2u 948 975 1.029 4 46
    20 E2u 396 410 1.037 4 47
CH4 Methane 1 A1 3047 2917 0.957 5 48
    2 E 1553 1534 0.988 5 49
    3 T2 3183 3019 0.948 5 50
    4 T2 1335 1306 0.978 5 51
C2H6 Ethane 1 A1g 3054 2896 0.948 6 52
    2 A1g 1427 1388 0.973 6 53
    3 A1g 1025 995 0.971 6 54
    4 A1u 325 289 0.890 6 55
    5 A2u 3048 2915 0.956 6 56
    6 A2u 1395 1370 0.982 6 57
    7 Eg 3122 2969 0.951 6 58
    8 Eg 1494 1468 0.982 6 59
    9 Eg 1218 1190 0.977 6 60
    10 Eu 3143 2974 0.946 6 61
    11 Eu 1497 1460 0.975 6 62
    12 Eu 817 822 1.007 6 63
C2H4 Ethylene 1 Ag 3169 3026 0.955 7 64
    2 Ag 1673 1623 0.970 7 65
    3 Ag 1359 1342 0.988 7 66
    4 Au 1032 1023 0.991 7 67
    5 B1u 3150 2989 0.949 7 68
    6 B1u 1461 1444 0.988 7 69
    7 B2g 912 940 1.031 7 70
    8 B2u 3265 3105 0.951 7 71
    9 B2u 819 826 1.009 7 72
    10 B3g 3239 3086 0.953 7 73
    11 B3g 1228 1217 0.991 7 74
    12 B3u 951 949 0.998 7 75
C2H2 Acetylene 1 Σg 3506 3374 0.962 8 76
    2 Σg 1988 1974 0.993 8 77
    3 Σu 3414 3289 0.963 8 78
    4 Πg 531 612 1.154 8 79
    5 Πu 737 730 0.990 8 80
HCN Hydrogen cyanide 1 Σ 3453 3312 0.959 9 81
    2 Σ 2101 2089 0.994 9 82
    3 Π 710 712 1.002 9 83
CHONH2 formamide 1 A' 3763 3564 0.947 10 84
    2 A' 3609 3439 0.953 10 85
    3 A' 2969 2854 0.961 10 86
    4 A' 1836 1754 0.955 10 87
    5 A' 1604 1577 0.983 10 88
    6 A' 1423 1390 0.977 10 89
    7 A' 1280 1258 0.983 10 90
    8 A' 1051 1046 0.995 10 91
    9 A' 562 581 1.035 10 92
    10 A" 1047 1021 0.975 10 93
    11 A" 639 603 0.943 10 94
    12 A" 283i 289 -1.019 10 95
CS2 Carbon disulfide 1 Σg 665 658 0.989 11 96
    2 Σu 1564 1535 0.982 11 97
    3 Πu 392 397 1.014 11 98
C3H6 Cyclopropane 1 A1' 3162 3038 0.961 12 99
    2 A1' 1521 1479 0.972 12 100
    3 A1' 1219 1188 0.974 12 101
    4 A1" 1151 1126 0.979 12 102
    5 A2' 1074 1070 0.996 12 103
    6 A2" 3258 3103 0.952 12 104
    7 A2" 848 854 1.007 12 105
    8 E' 3149 3025 0.960 12 106
    9 E' 1459 1438 0.986 12 107
    10 E' 1061 1029 0.970 12 108
    11 E' 897 866 0.965 12 109
    12 E" 3239 3082 0.952 12 110
    13 E" 1204 1188 0.987 12 111
    14 E" 731 739 1.011 12 112
CH3CHClCH3 Propane, 2-chloro- 1 A' 3160 3005 0.951 13 113
    2 A' 3141 2955 0.941 13 114
    3 A' 3099 2927 0.944 13 115
    4 A' 3053 2878 0.943 13 116
    5 A' 1497 1472 0.984 13 117
    6 A' 1483 1454 0.980 13 118
    7 A' 1413 1390 0.984 13 119
    8 A' 1288 1270 0.986 13 120
    9 A' 1187 1163 0.980 13 121
    10 A' 1078 1065 0.988 13 122
    11 A' 915 888 0.971 13 123
    12 A' 642 633 0.987 13 124
    13 A' 420 418 0.994 13 125
    14 A' 338 336 0.995 13 126
    15 A' 278 253 0.909 13 127
    16 A" 3157 2997 0.949 13 128
    17 A" 3135 2985 0.952 13 129
    18 A" 3049 2947 0.966 13 130
    19 A" 1477 1472 0.997 13 131
    20 A" 1473 1454 0.987 13 132
    21 A" 1405 1377 0.980 13 133
    22 A" 1356 1334 0.984 13 134
    23 A" 1162 1123 0.967 13 135
    24 A" 955 972 1.018 13 136
    25 A" 932 936 1.004 13 137
    26 A" 324 317 0.980 13 138
    27 A" 247 276 1.119 13 139
CHCCH2CH3 1-Butyne 1 A' 3463 3332 0.962 14 140
    2 A' 3144 2988 0.951 14 141
    3 A' 3058     14 142
    4 A' 3054     14 143
    5 A' 2163 2116 0.978 14 144
    6 A' 1495 1470 0.983 14 145
    7 A' 1470 1446 0.983 14 146
    8 A' 1408 1385 0.984 14 147
    9 A' 1350 1322 0.979 14 148
    10 A' 1092 1070 0.980 14 149
    11 A' 1040 1008 0.969 14 150
    12 A' 850 840 0.989 14 151
    13 A' 598 634 1.060 14 152
    14 A' 494 509 1.031 14 153
    15 A' 187 197 1.049 14 154
    16 A" 3151 2988 0.948 14 155
    17 A" 3100 2939 0.948 14 156
    18 A" 1487 1462 0.983 14 157
    19 A" 1285 1261 0.981 14 158
    20 A" 1104 1090 0.987 14 159
    21 A" 782 782 1.001 14 160
    22 A" 595 630 1.060 14 161
    23 A" 341 344 1.007 14 162
    24 A" 223 213 0.952 14 163
CH2CHCH3 Propene 1 A' 3249 3090 0.951 15 164
    2 A' 3162 3013 0.953 15 165
    3 A' 3149 2991 0.950 15 166
    4 A' 3136 2954 0.942 15 167
    5 A' 3041 2871 0.944 15 168
    6 A' 1702 1650 0.969 15 169
    7 A' 1486 1470 0.989 15 170
    8 A' 1446 1420 0.982 15 171
    9 A' 1399 1378 0.985 15 172
    10 A' 1308 1297 0.992 15 173
    11 A' 1185 1171 0.988 15 174
    12 A' 937 963 1.027 15 175
    13 A' 933 920 0.986 15 176
    14 A' 416 428 1.028 15 177
    15 A" 3113 2954 0.949 15 178
    16 A" 1472 1443 0.980 15 179
    17 A" 1056 1045 0.989 15 180
    18 A" 1003 991 0.988 15 181
    19 A" 906 912 1.007 15 182
    20 A" 574 578 1.007 15 183
    21 A" 198 174 0.878 15 184
CO2 Carbon dioxide 1 Σg 1340 1333 0.995 16 185
    2 Σu 2403 2349 0.978 16 186
    3 Πu 652 667 1.023 16 187
C3H3NO Oxazole 1 A' 3320 3170 0.955 17 188
    2 A' 3298 3144 0.953 17 189
    3 A' 3282 3141 0.957 17 190
    4 A' 1581 1537 0.972 17 191
    5 A' 1547 1504 0.972 17 192
    6 A' 1356 1324 0.976 17 193
    7 A' 1268 1252 0.987 17 194
    8 A' 1175 1139 0.969 17 195
    9 A' 1120 1086 0.969 17 196
    10 A' 1103 1078 0.978 17 197
    11 A' 1073 1046 0.974 17 198
    12 A' 917 899 0.980 17 199
    13 A' 906 854 0.943 17 200
    14 A" 852 907 1.064 17 201
    15 A" 835 830 0.994 17 202
    16 A" 751 750 0.998 17 203
    17 A" 654 647 0.990 17 204
    18 A" 614 607 0.988 17 205
CH2N4 1H-Tetrazole 1 A' 3669 3447 0.940 18 206
    2 A' 3311 3102 0.937 18 207
    3 A' 1507 1441 0.956 18 208
    4 A' 1473 1384 0.940 18 209
    5 A' 1285 1259 0.980 18 210
    6 A' 1258 1159 0.921 18 211
    7 A' 1141 1084 0.950 18 212
    8 A' 1060 1015 0.957 18 213
    9 A' 1049 1002 0.956 18 214
    10 A' 1000 969 0.969 18 215
    11 A' 954 925 0.970 18 216
    12 A" 848 906 1.068 18 217
    13 A" 727 663 0.912 18 218
    14 A" 682 658 0.965 18 219
    15 A" 541 578 1.068 18 220
CH2CCH2 allene 1 A1 3153 3015 0.956 19 221
    2 A1 1479 1443 0.976 19 222
    3 A1 1078 1073 0.995 19 223
    4 B1 855 865 1.012 19 224
    5 B2 3152 3007 0.954 19 225
    6 B2 2017 1957 0.970 19 226
    7 B2 1426 1398 0.980 19 227
    8 E 3246 3086 0.951 19 228
    9 E 1013 999 0.986 19 229
    10 E 835 841 1.008 19 230
    11 E 343 355 1.035 19 231
ClCN chlorocyanogen 1 Σ 2235 2216 0.992 20 232
    2 Σ 734 744 1.014 20 233
    3 Π 365 378 1.035 20 234
CO Carbon monoxide 1 Σ 2146 2170 1.011 21 235
H2CS Thioformaldehyde 1 A1 3092 2971 0.961 22 236
    2 A1 1492 1456 0.975 22 237
    3 A1 1065 1059 0.995 22 238
    4 B1 988 990 1.002 22 239
    5 B2 3184 3025 0.950 22 240
    6 B2 1000 991 0.991 22 241
BeO beryllium oxide 1 Σ 1372 1457 1.062 23 242
MgO magnesium oxide 1 Σ 732 785 1.072 24 243
C3H5 Allyl radical 1 A1 3272 3114 0.952 25 244
    2 A1 3173 3048 0.960 25 245
    4 A1 1521 1488 0.978 25 246
    5 A1 1268 1245 0.982 25 247
    6 A1 1035 1066 1.030 25 248
    7 A1 422 427 1.012 25 249
    9 A2 555 549 0.989 25 250
    10 B1 996 968 0.972 25 251
    11 B1 767 802 1.045 25 252
    12 B1 527 518 0.983 25 253
    13 B2 3268 3105 0.950 25 254
    14 B2 3160 3016 0.954 25 255
    15 B2 1510 1463 0.969 25 256
    16 B2 1409 1389 0.986 25 257
    17 B2 1188 1182 0.995 25 258
CN Cyano radical 1 Σ 2093 2069 0.989 26 259
SO2 Sulfur dioxide 1 A1 1072 1151 1.074 27 260
    2 A1 493 518 1.050 27 261
    3 B2 1262 1362 1.079 27 262
LiH Lithium Hydride 1 Σ 1359 1405 1.034 28 263
BF3 Borane, trifluoro- 1 A1' 868 888 1.023 29 264
    2 A2" 712 691 0.970 29 265
    3 E' 1471 1449 0.985 29 266
    4 E' 483 480 0.994 29 267
NaH sodium hydride 1 Σ 1105 1172 1.061 30 268
HCl Hydrogen chloride 1 Σ 3026 2991 0.988 31 269
NaCl Sodium Chloride 1 Σ 350 365 1.043 32 270
HF Hydrogen fluoride 1 Σ 4156 4138 0.996 33 271
NH3 Ammonia 1 A1 3440 3337 0.970 34 272
    2 A1 1181 950 0.804 34 273
    3 E 3568 3444 0.965 34 274
    4 E 1688 1627 0.964 34 275
MgH2 magnesium dihydride 2 Σu 1614 1572 0.974 35 276
    3 Πu 441 440 0.997 35 277
N2 Nitrogen diatomic 1 Σg 2342 2359 1.007 36 278
H2O Water 1 A1 3825 3657 0.956 37 279
    2 A1 1691 1595 0.943 37 280
    3 B2 3931 3756 0.955 37 281
F2 Fluorine diatomic 1 Σg 783 917 1.171 38 282
Cl2 Chlorine diatomic 1 Σg 506 560 1.105 39 283
AlF3 Aluminum trifluoride 1 A1' 674 690 1.024 40 284
    2 A2" 294 297 1.009 40 285
    3 E' 948 935 0.986 40 286
    4 E' 235 263 1.117 40 287
AlH3 aluminum trihydride 1 A1' 1925 1900 0.987 41 288
    2 A2" 722 698 0.967 41 289
    3 E' 1936 1883 0.973 41 290
    4 E' 793 783 0.988 41 291
BeH2 beryllium dihydride 2 Σu 2251 2159 0.959 42 292
    3 Πu 724 698 0.964 42 293
FNO Nitrosyl fluoride 1 A' 1873 1844 0.984 43 294
    2 A' 787 766 0.974 43 295
    3 A' 519 520 1.002 43 296
ClF Chlorine monofluoride 1 Σ 708 783 1.106 44 297
PH3 Phosphine 1 A1 2423 2323 0.959 45 298
    2 A1 1035 992 0.958 45 299
    3 E 2438 2328 0.955 45 300
    4 E 1143 1118 0.978 45 301
N2O Nitrous oxide 1 Σ 2726 2282 0.837 46 302
    2 Σ 1443 1298 0.900 46 303
    3 Π 423 596 1.410 46 304
SiO Silicon monoxide 1 Σ 1157 1242 1.073 47 305
BCl3 Borane, trichloro- 1 A1' 481 471 0.980 48 306
    2 A2" 464 460 0.992 48 307
    3 E' 996 956 0.960 48 308
    4 E' 259 243 0.939 48 309
C2 Carbon diatomic 1 Σg 1831 1855 1.013 49 310
P2 Phosphorus diatomic 1 Σg 757 781 1.032 50 311
P4 Phosphorus tetramer 1 A1 592 601 1.015 51 312
    2 E 352 361 1.025 51 313
    3 T2 444 467 1.051 51 314
SiS silicon monosulfide 1 Σ 729 750 1.029 52 315
BH3 boron trihydride 2 A2" 1158 1148 0.991 53 316
    3 E' 2704 2602 0.962 53 317
    4 E' 1214 1197 0.986 53 318
H2S2 Disulfane 1 A 2689 2556 0.950 54 319
    2 A 889 882 0.993 54 320
    3 A 498 515 1.034 54 321
    4 A 414 417 1.009 54 322
    5 B 2692 2559 0.950 54 323
    6 B 891 878 0.986 54 324
AlCl Aluminum monochloride 1 Σ 476 482 1.013 55 325
AlF Aluminum monofluoride 1 Σ 790 802 1.015 56 326
BeH beryllium monohydride 1 Σ 2038 2061 1.011 57 327
B2Cl4 Diboron tetrachloride 1 A1 1171 1122 0.958 58 328
    2 A1 410 401 0.977 58 329
    3 A1 175 176 1.008 58 330
    5 B2 748 728 0.973 58 331
    6 B2 295 289 0.981 58 332
    7 E 960 917 0.955 58 333
    8 E 502 512 1.021 58 334
    9 E 97 104 1.069 58 335
BeCl beryllium chloride 1 Σ 848 847 0.999 59 336
SiH2 silicon dihydride 1 A1 2070 1996 0.964 60 337
    2 A1 1028 999 0.972 60 338
    3 B2 2070 1993 0.963 60 339
SO Sulfur monoxide 1 Σ 1079 1151 1.066 61 340
SH Mercapto radical 1 Σ 2702 2696 0.998 62 341
HNO Nitrosyl hydride 1 A' 2853 2684 0.941 63 342
    2 A' 1600 1565 0.979 63 343
    3 A' 1548 1501 0.970 63 344
Li2 Lithium diatomic 1 Σg 335 351 1.048 64 345
ClO Monochlorine monoxide 1 Σ 755 854 1.130 65 346
SCl sulfur monochloride 1 Σ 539 577 1.070 66 347
SF Monosulfur monofluoride 1 Σ 799 838 1.049 67 348
Na2 Sodium diatomic 1 Σg 152 159 1.048 68 349

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