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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-pVTZ

Scale factor How many Source
Molecules Vibrations
0.958 ± 0.020 70 347 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2954 2782 0.942 1 1
    2 A1 1792 1746 0.974 1 2
    3 A1 1556 1500 0.964 1 3
    4 B1 1207 1167 0.967 1 4
    5 B2 3000 2843 0.948 1 5
    6 B2 1286 1249 0.972 1 6
NH2CONH2 Urea 1 A 3715 3545 0.954 2 7
    2 A 3606 3440 0.954 2 8
    3 A 1837 1740 0.947 2 9
    4 A 1648 1590 0.965 2 10
    5 A 1194 1145 0.959 2 11
    6 A 960 940 0.979 2 12
    7 A 611 555 0.908 2 13
    8 A 473 479 1.013 2 14
    9 A 389 233 0.599 2 15
    10 B 3715 3535 0.952 2 16
    11 B 3603 3440 0.955 2 17
    12 B 1654 1590 0.962 2 18
    13 B 1435 1393 0.971 2 19
    14 B 1070 1004 0.938 2 20
    15 B 799 785 0.983 2 21
    16 B 585 580 0.991 2 22
    17 B 552 543 0.983 2 23
    18 B 447 500 1.118 2 24
HCOOH Formic acid 1 A' 3782 3570 0.944 3 25
    2 A' 3106 2943 0.948 3 26
    3 A' 1837 1770 0.964 3 27
    4 A' 1429 1387 0.971 3 28
    5 A' 1331 1229 0.924 3 29
    6 A' 1144 1105 0.966 3 30
    7 A' 634 625 0.986 3 31
    8 A" 1078 1033 0.958 3 32
    9 A" 682 638 0.935 3 33
CH3OH Methyl alcohol 1 A' 3884 3681 0.948 4 34
    2 A' 3132 3000 0.958 4 35
    3 A' 3028 2844 0.939 4 36
    4 A' 1536 1477 0.961 4 37
    5 A' 1499 1455 0.971 4 38
    6 A' 1396 1345 0.964 4 39
    7 A' 1103 1060 0.961 4 40
    8 A' 1070 1033 0.966 4 41
    9 A" 3067 2960 0.965 4 42
    10 A" 1521 1477 0.971 4 43
    11 A" 1188 1165 0.981 4 44
    12 A" 307 200 0.652 4 45
C6H6 Benzene 1 A1g 3228 3062 0.949 5 46
    2 A1g 1014 992 0.978 5 47
    3 A2g 1379 1326 0.962 5 48
    4 A2u 700 673 0.961 5 49
    5 B1u 3169 3068 0.968 5 50
    6 B1u 1016 1010 0.994 5 51
    7 B2g 996 995 0.999 5 52
    8 B2g 710 703 0.990 5 53
    9 B2u 1345 1310 0.974 5 54
    10 B2u 1181 1150 0.973 5 55
    11 E1g 876 849 0.969 5 56
    12 E1u 3211 3063 0.954 5 57
    13 E1u 1518 1486 0.979 5 58
    14 E1u 1064 1038 0.975 5 59
    15 E2g 3188 3047 0.956 5 60
    16 E2g 1649 1596 0.968 5 61
    17 E2g 1208 1178 0.975 5 62
    18 E2g 611 606 0.992 5 63
    19 E2u 984 975 0.991 5 64
    20 E2u 411 410 0.998 5 65
CH4 Methane 1 A1 3055 2917 0.955 6 66
    2 E 1585 1534 0.968 6 67
    3 T2 3159 3019 0.956 6 68
    4 T2 1353 1306 0.965 6 69
C2H6 Ethane 1 A1g 3061 2896 0.946 7 70
    2 A1g 1439 1388 0.965 7 71
    3 A1g 1023 995 0.972 7 72
    4 A1u 338 289 0.856 7 73
    5 A2u 3060 2915 0.953 7 74
    6 A2u 1415 1370 0.968 7 75
    7 Eg 3101 2969 0.957 7 76
    8 Eg 1525 1468 0.963 7 77
    9 Eg 1235 1190 0.964 7 78
    10 Eu 3124 2974 0.952 7 79
    11 Eu 1526 1460 0.957 7 80
    12 Eu 828 822 0.993 7 81
C2H4 Ethylene 1 Ag 3181 3026 0.951 8 82
    2 Ag 1684 1623 0.964 8 83
    3 Ag 1378 1342 0.974 8 84
    4 Au 1051 1023 0.973 8 85
    5 B1u 3159 2989 0.946 8 86
    6 B1u 1487 1444 0.971 8 87
    7 B2g 954 940 0.985 8 88
    8 B2u 3250 3105 0.955 8 89
    9 B2u 827 826 0.999 8 90
    10 B3g 3216 3086 0.960 8 91
    11 B3g 1244 1217 0.978 8 92
    12 B3u 980 949 0.969 8 93
C2H2 Acetylene 1 Σg 3534 3374 0.955 9 94
    2 Σg 2016 1974 0.979 9 95
    3 Σu 3410 3289 0.965 9 96
    4 Πg 589 612 1.038 9 97
    5 Πu 754 730 0.969 9 98
HCN Hydrogen cyanide 1 Σ 3459 3312 0.957 10 99
    2 Σ 2129 2089 0.981 10 100
    3 Π 727 712 0.980 10 101
CHONH2 formamide 1 A' 3771 3564 0.945 11 102
    2 A' 3635 3439 0.946 11 103
    3 A' 3000 2854 0.951 11 104
    4 A' 1820 1754 0.964 11 105
    5 A' 1637 1577 0.964 11 106
    6 A' 1442 1390 0.964 11 107
    7 A' 1287 1258 0.978 11 108
    8 A' 1057 1046 0.989 11 109
    9 A' 566 581 1.026 11 110
    10 A" 1069 1021 0.955 11 111
    11 A" 641 603 0.940 11 112
    12 A" 67 289 4.294 11 113
CS2 Carbon disulfide 1 Σg 671 658 0.981 12 114
    2 Σu 1567 1535 0.980 12 115
    3 Πu 411 397 0.966 12 116
C3H6 Cyclopropane 1 A1' 3178 3038 0.956 13 117
    2 A1' 1539 1479 0.961 13 118
    3 A1' 1228 1188 0.968 13 119
    4 A1" 1168 1126 0.964 13 120
    5 A2' 1095 1070 0.977 13 121
    6 A2" 3252 3103 0.954 13 122
    7 A2" 863 854 0.989 13 123
    8 E' 3167 3025 0.955 13 124
    9 E' 1488 1438 0.967 13 125
    10 E' 1066 1029 0.965 13 126
    11 E' 902 866 0.960 13 127
    12 E" 3232 3082 0.954 13 128
    13 E" 1223 1188 0.972 13 129
    14 E" 745 739 0.992 13 130
CHCCH2CH3 1-Butyne 1 A' 3481 3332 0.957 14 131
    2 A' 3127 2988 0.956 14 132
    3 A' 3066     14 133
    4 A' 3060     14 134
    5 A' 2188 2116 0.967 14 135
    6 A' 1524 1470 0.965 14 136
    7 A' 1497 1446 0.966 14 137
    8 A' 1423 1385 0.974 14 138
    9 A' 1366 1322 0.968 14 139
    10 A' 1101 1070 0.972 14 140
    11 A' 1042 1008 0.967 14 141
    12 A' 855 840 0.983 14 142
    13 A' 647 634 0.980 14 143
    14 A' 513 509 0.992 14 144
    15 A' 195 197 1.009 14 145
    16 A" 3132 2988 0.954 14 146
    17 A" 3081 2939 0.954 14 147
    18 A" 1517 1462 0.964 14 148
    19 A" 1305 1261 0.966 14 149
    20 A" 1118 1090 0.975 14 150
    21 A" 789 782 0.991 14 151
    22 A" 649 630 0.970 14 152
    23 A" 359 344 0.958 14 153
    24 A" 231 213 0.923 14 154
CH2CHCH3 Propene 1 A' 3233 3090 0.956 15 155
    2 A' 3170 3013 0.950 15 156
    3 A' 3156 2991 0.948 15 157
    4 A' 3116 2954 0.948 15 158
    5 A' 3047 2871 0.942 15 159
    6 A' 1710 1650 0.965 15 160
    7 A' 1513 1470 0.971 15 161
    8 A' 1465 1420 0.969 15 162
    9 A' 1416 1378 0.973 15 163
    10 A' 1330 1297 0.975 15 164
    11 A' 1199 1171 0.976 15 165
    12 A' 949 963 1.015 15 166
    13 A' 938 920 0.981 15 167
    14 A' 420 428 1.018 15 168
    15 A" 3094 2954 0.955 15 169
    16 A" 1500 1443 0.962 15 170
    17 A" 1079 1045 0.968 15 171
    18 A" 1028 991 0.964 15 172
    19 A" 947 912 0.963 15 173
    20 A" 596 578 0.970 15 174
    21 A" 208 174 0.836 15 175
CO2 Carbon dioxide 1 Σg 1358 1333 0.982 16 176
    2 Σu 2413 2349 0.973 16 177
    3 Πu 666 667 1.002 16 178
C3H3NO Oxazole 1 A' 3329 3170 0.952 17 179
    2 A' 3305 3144 0.951 17 180
    3 A' 3292 3141 0.954 17 181
    4 A' 1591 1537 0.966 17 182
    5 A' 1555 1504 0.967 17 183
    6 A' 1371 1324 0.966 17 184
    7 A' 1295 1252 0.967 17 185
    8 A' 1188 1139 0.959 17 186
    9 A' 1124 1086 0.966 17 187
    10 A' 1117 1078 0.965 17 188
    11 A' 1084 1046 0.965 17 189
    12 A' 927 899 0.970 17 190
    13 A' 916 854 0.933 17 191
    14 A" 894 907 1.014 17 192
    15 A" 872 830 0.951 17 193
    16 A" 781 750 0.960 17 194
    17 A" 663 647 0.976 17 195
    18 A" 625 607 0.970 17 196
CH2N4 1H-Tetrazole 1 A' 3702 3447 0.931 18 197
    2 A' 3318 3102 0.935 18 198
    3 A' 1519 1441 0.949 18 199
    4 A' 1481 1384 0.934 18 200
    5 A' 1290 1259 0.976 18 201
    6 A' 1276 1159 0.908 18 202
    7 A' 1159 1084 0.935 18 203
    8 A' 1070 1015 0.949 18 204
    9 A' 1055 1002 0.950 18 205
    10 A' 1011 969 0.959 18 206
    11 A' 965 925 0.959 18 207
    12 A" 899 906 1.008 18 208
    13 A" 740 663 0.896 18 209
    14 A" 694 658 0.948 18 210
    15 A" 594 578 0.973 18 211
CH2CCH2 allene 1 A1 3169 3015 0.952 19 212
    2 A1 1502 1443 0.961 19 213
    3 A1 1091 1073 0.984 19 214
    4 B1 877 865 0.986 19 215
    5 B2 3166 3007 0.950 19 216
    6 B2 2027 1957 0.965 19 217
    7 B2 1451 1398 0.963 19 218
    8 E 3231 3086 0.955 19 219
    9 E 1025 999 0.975 19 220
    10 E 877 841 0.959 19 221
    11 E 348 355 1.021 19 222
ClCN chlorocyanogen 1 Σ 2263 2216 0.979 20 223
    2 Σ 744 744 1.000 20 224
    3 Π 395 378 0.957 20 225
CO Carbon monoxide 1 Σ 2171 2170 0.999 21 226
H2CS Thioformaldehyde 1 A1 3112 2971 0.955 22 227
    2 A1 1510 1456 0.964 22 228
    3 A1 1073 1059 0.987 22 229
    4 B1 1021 990 0.970 22 230
    5 B2 3180 3025 0.951 22 231
    6 B2 1012 991 0.979 22 232
BeO beryllium oxide 1 Σ 1471 1457 0.991 23 233
MgO magnesium oxide 1 Σ 798 785 0.984 24 234
C3H5 Allyl radical 1 A1 3260 3114 0.955 25 235
    2 A1 3187 3048 0.956 25 236
    4 A1 1546 1488 0.962 25 237
    5 A1 1283 1245 0.971 25 238
    6 A1 1048 1066 1.017 25 239
    7 A1 432 427 0.988 25 240
    9 A2 563 549 0.975 25 241
    10 B1 1025 968 0.944 25 242
    11 B1 830 802 0.966 25 243
    12 B1 546 518 0.948 25 244
    13 B2 3254 3105 0.954 25 245
    14 B2 3174 3016 0.950 25 246
    15 B2 1534 1463 0.954 25 247
    16 B2 1435 1389 0.968 25 248
    17 B2 1197 1182 0.987 25 249
CN Cyano radical 1 Σ 2135 2069 0.969 26 250
SO2 Sulfur dioxide 1 A1 1155 1151 0.997 27 251
    2 A1 517 518 1.002 27 252
    3 B2 1361 1362 1.001 27 253
LiH Lithium Hydride 1 Σ 1412 1405 0.995 28 254
BF3 Borane, trifluoro- 1 A1' 904 888 0.982 29 255
    2 A2" 706 691 0.979 29 256
    3 E' 1500 1449 0.966 29 257
    4 E' 486 480 0.988 29 258
NaH sodium hydride 1 Σ 1072 1172 1.093 30 259
HCl Hydrogen chloride 1 Σ 3001 2991 0.997 31 260
NaCl Sodium Chloride 1 Σ 358 365 1.018 32 261
HF Hydrogen fluoride 1 Σ 4197 4138 0.986 33 262
NH3 Ammonia 1 A1 3499 3337 0.954 34 263
    2 A1 1101 950 0.863 34 264
    3 E 3620 3444 0.951 34 265
    4 E 1694 1627 0.961 34 266
MgH2 magnesium dihydride 2 Σu 1711 1572 0.919 35 267
    3 Πu 529 440 0.832 35 268
H2O2 Hydrogen peroxide 1 A 3826 3599 0.941 36 269
    2 A 1442 1402 0.972 36 270
    3 A 917 877 0.957 36 271
    4 A 366 371 1.015 36 272
    5 B 3825 3608 0.943 36 273
    6 B 1331 1266 0.951 36 274
N2 Nitrogen diatomic 1 Σg 2366 2359 0.997 37 275
H2O Water 1 A1 3859 3657 0.948 38 276
    2 A1 1667 1595 0.957 38 277
    3 B2 3964 3756 0.947 38 278
F2 Fluorine diatomic 1 Σg 921 917 0.995 39 279
Cl2 Chlorine diatomic 1 Σg 551 560 1.016 40 280
H2S Hydrogen sulfide 1 A1 2723 2615 0.960 41 281
    2 A1 1212 1183 0.976 41 282
    3 B2 2737 2626 0.959 41 283
AlF3 Aluminum trifluoride 1 A1' 693 690 0.995 42 284
    2 A2" 302 297 0.983 42 285
    3 E' 963 935 0.971 42 286
    4 E' 239 263 1.101 42 287
AlH3 aluminum trihydride 1 A1' 1934 1900 0.982 43 288
    2 A2" 720 698 0.969 43 289
    3 E' 1939 1883 0.971 43 290
    4 E' 791 783 0.990 43 291
BeH2 beryllium dihydride 2 Σu 2238 2159 0.965 44 292
    3 Πu 718 698 0.973 44 293
FNO Nitrosyl fluoride 1 A' 1868 1844 0.987 45 294
    2 A' 806 766 0.951 45 295
    3 A' 551 520 0.944 45 296
ClF Chlorine monofluoride 1 Σ 777 783 1.008 46 297
PH3 Phosphine 1 A1 2418 2323 0.961 47 298
    2 A1 1021 992 0.972 47 299
    3 E 2429 2328 0.958 47 300
    4 E 1146 1118 0.976 47 301
N2O Nitrous oxide 1 Σ 2590 2282 0.881 48 302
    2 Σ 1381 1298 0.940 48 303
    3 Π 537 596 1.110 48 304
SiO Silicon monoxide 1 Σ 1228 1242 1.011 49 305
BCl3 Borane, trichloro- 1 A1' 482 471 0.977 50 306
    2 A2" 468 460 0.983 50 307
    3 E' 985 956 0.971 50 308
    4 E' 260 243 0.935 50 309
C2 Carbon diatomic 1 Σg 1871 1855 0.991 51 310
P2 Phosphorus diatomic 1 Σg 777 781 1.005 52 311
P4 Phosphorus tetramer 1 A1 621 601 0.967 53 312
    2 E 374 361 0.965 53 313
    3 T2 470 467 0.993 53 314
SiS silicon monosulfide 1 Σ 746 750 1.005 54 315
BH3 boron trihydride 2 A2" 1155 1148 0.993 55 316
    3 E' 2721 2602 0.956 55 317
    4 E' 1219 1197 0.982 55 318
H2S2 Disulfane 1 A 2675 2556 0.955 56 319
    2 A 900 882 0.980 56 320
    3 A 523 515 0.983 56 321
    4 A 432 417 0.965 56 322
    5 B 2677 2559 0.956 56 323
    6 B 898 878 0.978 56 324
AlCl Aluminum monochloride 1 Σ 488 482 0.987 57 325
AlF Aluminum monofluoride 1 Σ 793 802 1.011 58 326
BeH beryllium monohydride 1 Σ 2062 2061 1.000 59 327
B2Cl4 Diboron tetrachloride 1 A1 1176 1122 0.954 60 328
    2 A1 412 401 0.973 60 329
    3 A1 175 176 1.007 60 330
    5 B2 747 728 0.974 60 331
    6 B2 294 289 0.981 60 332
    7 E 950 917 0.966 60 333
    8 E 506 512 1.012 60 334
    9 E 97 104 1.074 60 335
BeCl beryllium chloride 1 Σ 855 847 0.990 61 336
SiH2 silicon dihydride 1 A1 2073 1996 0.963 62 337
    2 A1 1023 999 0.976 62 338
    3 B2 2075 1993 0.961 62 339
SO Sulfur monoxide 1 Σ 1146 1151 1.004 63 340
SH Mercapto radical 1 Σ 2696 2696 1.000 64 341
HNO Nitrosyl hydride 1 A' 2955 2684 0.908 65 342
    2 A' 1609 1565 0.973 65 343
    3 A' 1552 1501 0.967 65 344
Li2 Lithium diatomic 1 Σg 345 351 1.019 66 345
ClO Monochlorine monoxide 1 Σ 837 854 1.019 67 346
SCl sulfur monochloride 1 Σ 573 577 1.007 68 347
SF Monosulfur monofluoride 1 Σ 840 838 0.997 69 348
Na2 Sodium diatomic 1 Σg 176 159 0.905 70 349

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.

250
200
150
100
50
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