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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)/aug-cc-pVDZ

Scale factor How many Source
Molecules Vibrations
0.963 ± 0.079 87 395 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2932 2782 0.949 1 1
    2 A1 1737 1746 1.005 1 2
    3 A1 1515 1500 0.990 1 3
    4 B1 1167 1167 1.000 1 4
    5 B2 3010 2843 0.945 1 5
    6 B2 1245 1249 1.004 1 6
NH2CONH2 Urea 1 A 3664 3545 0.968 2 7
    2 A 3545 3440 0.970 2 8
    3 A 1778 1740 0.979 2 9
    4 A 1619 1590 0.982 2 10
    5 A 1181 1145 0.969 2 11
    6 A 939 940 1.001 2 12
    7 A 611 555 0.908 2 13
    8 A 467 479 1.026 2 14
    9 A 373 233 0.625 2 15
    10 B 3664 3535 0.965 2 16
    11 B 3543 3440 0.971 2 17
    12 B 1627 1590 0.977 2 18
    13 B 1404 1393 0.992 2 19
    14 B 1060 1004 0.947 2 20
    15 B 771 785 1.018 2 21
    16 B 575 580 1.008 2 22
    17 B 543 543 1.000 2 23
    18 B 431 500 1.159 2 24
HCOOH Formic acid 1 A' 3745 3570 0.953 3 25
    2 A' 3722 2943 0.791 3 26
    3 A' 3097 1770 0.572 3 27
    4 A' 3082 1387 0.450 3 28
    5 A' 1844 1229 0.667 3 29
    6 A' 1776 1105 0.622 3 30
    7 A' 1415 625 0.442 3 31
    8 A' 1390 1033 0.743 3 32
    9 A' 1335 638 0.478 3 33
CH3OH Methyl alcohol 1 A' 3820 3681 0.964 4 34
    2 A' 3127 3000 0.959 4 35
    3 A' 3005 2844 0.946 4 36
    4 A' 1491 1477 0.991 4 37
    5 A' 1457 1455 0.999 4 38
    6 A' 1372 1345 0.980 4 39
    7 A' 1067 1060 0.994 4 40
    8 A' 1037 1033 0.996 4 41
    9 A" 3070 2960 0.964 4 42
    10 A" 1480 1477 0.998 4 43
    11 A" 1159 1165 1.005 4 44
    12 A" 310 200 0.646 4 45
CH4 Methane 1 A1 3017 2917 0.967 5 46
    2 E 1535 1534 0.999 5 47
    3 T2 3145 3019 0.960 5 48
    4 T2 1319 1306 0.990 5 49
C2H6 Ethane 1 A1g 3024 2896 0.958 6 50
    2 A1g 1408 1388 0.986 6 51
    3 A1g 1011 995 0.984 6 52
    4 A1u 312 289 0.926 6 53
    5 A2u 3019 2915 0.965 6 54
    6 A2u 1380 1370 0.993 6 55
    7 Eg 3085 2969 0.962 6 56
    8 Eg 1483 1468 0.990 6 57
    9 Eg 1206 1190 0.986 6 58
    10 Eu 3106 2974 0.957 6 59
    11 Eu 1484 1460 0.984 6 60
    12 Eu 809 822 1.016 6 61
C2H4 Ethylene 1 Ag 3149 3026 0.961 7 62
    2 Ag 1653 1623 0.982 7 63
    3 Ag 1353 1342 0.992 7 64
    4 Au 1016 1023 1.007 7 65
    5 B1u 3131 2989 0.955 7 66
    6 B1u 1459 1444 0.989 7 67
    7 B2g 928 940 1.013 7 68
    8 B2u 3245 3105 0.957 7 69
    9 B2u 814 826 1.015 7 70
    10 B3g 3217 3086 0.959 7 71
    11 B3g 1223 1217 0.995 7 72
    12 B3u 958 949 0.991 7 73
C2H2 Acetylene 1 Σg 3478 3374 0.970 8 74
    2 Σg 1970 1974 1.002 8 75
    3 Σu 3384 3289 0.972 8 76
    4 Πg 368 612 1.663 8 77
    5 Πu 692 730 1.056 8 78
HCN Hydrogen cyanide 1 Σ 3416 3312 0.969 9 79
    2 Σ 2078 2089 1.005 9 80
    3 Π 692 712 1.028 9 81
CHONH2 formamide 1 A' 3731 3564 0.955 10 82
    2 A' 3580 3439 0.961 10 83
    3 A' 2994 2854 0.953 10 84
    4 A' 1757 1754 0.998 10 85
    5 A' 1617 1577 0.975 10 86
    6 A' 1396 1390 0.996 10 87
    7 A' 1263 1258 0.997 10 88
    8 A' 1043 1046 1.002 10 89
    9 A' 554 581 1.050 10 90
    10 A" 1022 1021 0.999 10 91
    11 A" 623 603 0.967 10 92
    12 A" 47i 289 -6.185 10 93
CS2 Carbon disulfide 1 Σg 656 658 1.004 11 94
    2 Σu 1526 1535 1.006 11 95
    3 Πu 366 397 1.084 11 96
C3H6 Cyclopropane 1 A1' 3141 3038 0.967 12 97
    2 A1' 1507 1479 0.982 12 98
    3 A1' 1202 1188 0.988 12 99
    4 A1" 1136 1126 0.991 12 100
    5 A2' 1051 1070 1.018 12 101
    6 A2" 3237 3103 0.959 12 102
    7 A2" 837 854 1.020 12 103
    8 E' 3129 3025 0.967 12 104
    9 E' 1453 1438 0.989 12 105
    10 E' 1031 1029 0.998 12 106
    11 E' 876 866 0.989 12 107
    12 E" 3216 3082 0.958 12 108
    13 E" 1194 1188 0.995 12 109
    14 E" 722 739 1.024 12 110
CH3CHClCH3 Propane, 2-chloro- 1 A' 3125 3005 0.962 13 111
    2 A' 3103 2955 0.952 13 112
    3 A' 3078 2927 0.951 13 113
    4 A' 3020 2878 0.953 13 114
    5 A' 1486 1472 0.990 13 115
    6 A' 1472 1454 0.988 13 116
    7 A' 1399 1390 0.993 13 117
    8 A' 1273 1270 0.998 13 118
    9 A' 1176 1163 0.989 13 119
    10 A' 1066 1065 0.999 13 120
    11 A' 902 888 0.985 13 121
    12 A' 622 633 1.017 13 122
    13 A' 418 418 1.001 13 123
    14 A' 334 336 1.005 13 124
    15 A' 266 253 0.950 13 125
    16 A" 3120 2997 0.960 13 126
    17 A" 3095 2985 0.965 13 127
    18 A" 3016 2947 0.977 13 128
    19 A" 1466 1472 1.004 13 129
    20 A" 1460 1454 0.996 13 130
    21 A" 1390 1377 0.990 13 131
    22 A" 1342 1334 0.994 13 132
    23 A" 1152 1123 0.975 13 133
    24 A" 944 972 1.030 13 134
    25 A" 923 936 1.014 13 135
    26 A" 321 317 0.986 13 136
    27 A" 233 276 1.183 13 137
CHCCH2CH3 1-Butyne 1 A' 3444 3332 0.967 14 138
    2 A' 3111 2988 0.961 14 139
    3 A' 3031     14 140
    4 A' 3028     14 141
    5 A' 2138 2116 0.990 14 142
    6 A' 1482 1470 0.992 14 143
    7 A' 1458 1446 0.992 14 144
    8 A' 1391 1385 0.996 14 145
    9 A' 1329 1322 0.995 14 146
    10 A' 1079 1070 0.991 14 147
    11 A' 1026 1008 0.983 14 148
    12 A' 838 840 1.003 14 149
    13 A' 563 634 1.126 14 150
    14 A' 468 509 1.088 14 151
    15 A' 167 197 1.174 14 152
    16 A" 3116 2988 0.959 14 153
    17 A" 3071 2939 0.957 14 154
    18 A" 1477 1462 0.990 14 155
    19 A" 1271 1261 0.992 14 156
    20 A" 1093 1090 0.998 14 157
    21 A" 772 782 1.013 14 158
    22 A" 545 630 1.155 14 159
    23 A" 301 344 1.141 14 160
    24 A" 199 213 1.068 14 161
CH3CH2CH2CN Butanenitrile 1 A' 3105 2977 0.959 15 162
    2 A' 3040 2895 0.952 15 163
    3 A' 3032 2888 0.953 15 164
    4 A' 3015 2883 0.956 15 165
    5 A' 2250 2263 1.006 15 166
    6 A' 1487 1472 0.990 15 167
    7 A' 1472 1457 0.990 15 168
    8 A' 1453 1438 0.990 15 169
    9 A' 1397 1393 0.997 15 170
    10 A' 1371 1346 0.982 15 171
    11 A' 1281 1334 1.042 15 172
    12 A' 1108 1100 0.993 15 173
    13 A' 1059 1053 0.994 15 174
    14 A' 952 920 0.967 15 175
    15 A' 869 842 0.968 15 176
    16 A' 510 551 1.080 15 177
    17 A' 338 358 1.060 15 178
    18 A' 158     15 179
    19 A" 3100 2986 0.963 15 180
    20 A" 3085 2964 0.961 15 181
    21 A" 3069 2950 0.961 15 182
    22 A" 1480 1469 0.992 15 183
    23 A" 1310 1267 0.967 15 184
    24 A" 1244 1234 0.992 15 185
    25 A" 1115 1083 0.972 15 186
    26 A" 859 871 1.014 15 187
    27 A" 731 764 1.045 15 188
    28 A" 359 370 1.031 15 189
    29 A" 236     15 190
    30 A" 94     15 191
CH2CHCH3 Propene 1 A' 3226 3090 0.958 16 192
    2 A' 3144 3013 0.958 16 193
    3 A' 3128 2991 0.956 16 194
    4 A' 3101 2954 0.953 16 195
    5 A' 3011 2871 0.954 16 196
    6 A' 1680 1650 0.982 16 197
    7 A' 1476 1470 0.996 16 198
    8 A' 1438 1420 0.988 16 199
    9 A' 1384 1378 0.996 16 200
    10 A' 1306 1297 0.993 16 201
    11 A' 1179 1171 0.994 16 202
    12 A' 929 963 1.037 16 203
    13 A' 925 920 0.994 16 204
    14 A' 414 428 1.034 16 205
    15 A" 3077 2954 0.960 16 206
    16 A" 1459 1443 0.989 16 207
    17 A" 1047 1045 0.998 16 208
    18 A" 987 991 1.004 16 209
    19 A" 911 912 1.001 16 210
    20 A" 570 578 1.014 16 211
    21 A" 198 174 0.878 16 212
CO2 Carbon dioxide 1 Σg 1316 1333 1.013 17 213
    2 Σu 2338 2349 1.005 17 214
    3 Πu 659 667 1.012 17 215
CH2N4 1H-Tetrazole 1 A' 3655 3447 0.943 18 216
    2 A' 3291 3102 0.942 18 217
    3 A' 1484 1441 0.971 18 218
    4 A' 1456 1384 0.951 18 219
    5 A' 1255 1259 1.003 18 220
    6 A' 1243 1159 0.933 18 221
    7 A' 1129 1084 0.960 18 222
    8 A' 1047 1015 0.969 18 223
    9 A' 1028 1002 0.975 18 224
    10 A' 989 969 0.980 18 225
    11 A' 936 925 0.988 18 226
    12 A" 831 906 1.090 18 227
    13 A" 711 663 0.932 18 228
    14 A" 673 658 0.978 18 229
    15 A" 538 578 1.074 18 230
C4H2 Diacetylene 1 Σg 3439 3293 0.958 19 231
    2 Σg 2207 2184 0.990 19 232
    3 Σg 882 874 0.991 19 233
    4 Σu 3439 3329 0.968 19 234
    5 Σu 2020 2020 1.000 19 235
    6 Πg 540 627 1.160 19 236
    7 Πg 662i 482 -0.728 19 237
    8 Πu 500 630 1.261 19 238
    9 Πu 114 231 2.023 19 239
CO Carbon monoxide 1 Σ 2104 2170 1.031 20 240
H2CS Thioformaldehyde 1 A1 3079 2971 0.965 21 241
    2 A1 1486 1456 0.979 21 242
    3 A1 1050 1059 1.008 21 243
    4 B1 994 990 0.996 21 244
    5 B2 3175 3025 0.953 21 245
    6 B2 999 991 0.992 21 246
BeO beryllium oxide 1 Σ 1368 1457 1.065 22 247
LiOH lithium hydroxide 1 Σ 3992 3688 0.924 23 248
    2 Σ 912 871 0.955 23 249
    3 Π 308 257 0.833 23 250
H2 Hydrogen diatomic 1 Σg 4344 4401 1.013 24 251
C3H5 Allyl radical 1 A1 3250 3114 0.958 25 252
    2 A1 3156 3048 0.966 25 253
    4 A1 1513 1488 0.983 25 254
    5 A1 1260 1245 0.988 25 255
    6 A1 1026 1066 1.039 25 256
    7 A1 420 427 1.016 25 257
    9 A2 548 549 1.003 25 258
    10 B1 984 968 0.984 25 259
    11 B1 793 802 1.011 25 260
    12 B1 525 518 0.986 25 261
    13 B2 3246 3105 0.956 25 262
    14 B2 3139 3016 0.961 25 263
    15 B2 1504 1463 0.973 25 264
    16 B2 1405 1389 0.988 25 265
    17 B2 1184 1182 0.999 25 266
CN Cyano radical 1 Σ 2077 2069 0.996 26 267
HCO Formyl radical 1 A' 2676 2434 0.910 27 268
    2 A' 1848 1868 1.011 27 269
    3 A' 1097 1081 0.985 27 270
HO2 Hydroperoxy radical 1 A' 3620 3436 0.949 28 271
    2 A' 1426 1392 0.976 28 272
    3 A' 1080 1098 1.016 28 273
CH Methylidyne 1 Σ 3077 3145 1.022 29 274
OH Hydroxyl radical 1 Σ 3681 3738 1.015 30 275
SO2 Sulfur dioxide 1 A1 1047 1151 1.100 31 276
    2 A1 473 518 1.094 31 277
    3 B2 1213 1362 1.122 31 278
LiCl lithium chloride 1 Σ 603 643 1.066 32 279
LiH Lithium Hydride 1 Σ 1344 1405 1.046 33 280
BF3 Borane, trifluoro- 1 A1' 840 888 1.057 34 281
    2 A2" 708 691 0.976 34 282
    3 E' 1404 1449 1.032 34 283
    4 E' 457 480 1.050 34 284
NaH sodium hydride 1 Σ 1110 1172 1.056 35 285
HCl Hydrogen chloride 1 Σ 2969 2991 1.008 36 286
NaCl Sodium Chloride 1 Σ 343 365 1.062 37 287
HF Hydrogen fluoride 1 Σ 4084 4138 1.013 38 288
NaF sodium fluoride 1 Σ 530 536 1.012 39 289
MgH2 magnesium dihydride 2 Σu 1609 1572 0.977 40 290
    3 Πu 444 440 0.991 40 291
H2O2 Hydrogen peroxide 1 A 3753 3599 0.959 41 292
    2 A 1409 1402 0.995 41 293
    3 A 842 877 1.042 41 294
    4 A 385 371 0.964 41 295
    5 B 3754 3608 0.961 41 296
    6 B 1301 1266 0.973 41 297
N2 Nitrogen diatomic 1 Σg 2319 2359 1.017 42 298
H2O Water 1 A1 3787 3657 0.966 43 299
    2 A1 1638 1595 0.973 43 300
    3 B2 3905 3756 0.962 43 301
F2 Fluorine diatomic 1 Σg 825 917 1.111 44 302
Cl2 Chlorine diatomic 1 Σg 502 560 1.114 45 303
H2S Hydrogen sulfide 1 A1 2693 2615 0.971 46 304
    2 A1 1189 1183 0.995 46 305
    3 B2 2714 2626 0.968 46 306
AlF3 Aluminum trifluoride 1 A1' 667 690 1.035 47 307
    2 A2" 293 297 1.013 47 308
    3 E' 926 935 1.010 47 309
    4 E' 245 263 1.073 47 310
AlH3 aluminum trihydride 1 A1' 1905 1900 0.998 48 311
    2 A2" 722 698 0.967 48 312
    3 E' 1911 1883 0.985 48 313
    4 E' 787 783 0.995 48 314
BeH2 beryllium dihydride 2 Σu 2229 2159 0.968 49 315
    3 Πu 724 698 0.963 49 316
LiF lithium fluoride 1 Σ 871 911 1.045 50 317
ClF Chlorine monofluoride 1 Σ 753 783 1.041 51 318
N2O Nitrous oxide 1 Σ 2242 2282 1.018 52 319
    2 Σ 1277 1298 1.016 52 320
    3 Π 567 596 1.051 52 321
BCl3 Borane, trichloro- 1 A1' 468 471 1.006 53 322
    2 A2" 451 460 1.021 53 323
    3 E' 960 956 0.996 53 324
    4 E' 252 243 0.965 53 325
SiF silicon monofluoride 1 Σ 790 857 1.085 54 326
MgS magnesium sulfide 1 Σ 498 529 1.061 55 327
C2 Carbon diatomic 1 Σg 1814 1855 1.023 56 328
LiO lithium oxide 1 Σ 774 815 1.053 57 329
P2 Phosphorus diatomic 1 Σg 747 781 1.045 58 330
P4 Phosphorus tetramer 1 A1 578 601 1.039 59 331
    2 E 342 361 1.056 59 332
    3 T2 431 467 1.083 59 333
NaO sodium monoxide 1 Σ 472 492 1.044 60 334
SiS silicon monosulfide 1 Σ 712 750 1.053 61 335
Si2 Silicon diatomic 1 Σg 525 511 0.974 62 336
BH3 boron trihydride 2 A2" 1146 1148 1.001 63 337
    3 E' 2676 2602 0.972 63 338
    4 E' 1203 1197 0.995 63 339
H2S2 Disulfane 1 A 2657 2556 0.962 64 340
    2 A 879 882 1.004 64 341
    3 A 488 515 1.054 64 342
    4 A 415 417 1.007 64 343
    5 B 2659 2559 0.962 64 344
    6 B 873 878 1.006 64 345
AlCl Aluminum monochloride 1 Σ 444 482 1.084 65 346
BeF Beryllium monofluoride 1 Σ 1190 1247 1.048 66 347
BeH beryllium monohydride 1 Σ 2021 2061 1.020 67 348
BeS beryllium sulfide 1 Σ 956 998 1.044 68 349
B2Cl4 Diboron tetrachloride 1 A1 1151 1122 0.975 69 350
    2 A1 401 401 1.001 69 351
    3 A1 170 176 1.037 69 352
    5 B2 725 728 1.004 69 353
    6 B2 287 289 1.007 69 354
    7 E 923 917 0.994 69 355
    8 E 490 512 1.045 69 356
    9 E 95 104 1.095 69 357
SiH3 Silyl radical 1 A1 2188 2136 0.976 70 358
    2 A1 758 728 0.960 70 359
    3 E 2226 2185 0.982 70 360
    4 E 923 922 0.999 70 361
BH Boron monohydride 1 Σ 2320 2367 1.020 71 362
NH Imidogen 1 Σ 3277 3314 1.011 72 363
SiH Silylidyne 1 Σ 1996 2043 1.023 73 364
BeCl beryllium chloride 1 Σ 816 847 1.037 74 365
SiH2 silicon dihydride 1 A1 2032 1996 0.982 75 366
    2 A1 1018 999 0.981 75 367
    3 B2 2029 1993 0.982 75 368
SO Sulfur monoxide 1 Σ 1071 1151 1.074 76 369
    1 Σ 1006 1069 1.062 76 370
SH Mercapto radical 1 Σ 2670 2696 1.010 77 371
NF nitrogen fluoride 1 Σ 1080 1141 1.056 78 372
PH phosphorus monohydride 1 Σ 2355 2415 1.026 79 373
HOF Hypofluorous acid 1 A' 3720 3537 0.951 80 374
    2 A' 1365 1393 1.021 80 375
    3 A' 854 886 1.038 80 376
Li2 Lithium diatomic 1 Σg 339 351 1.037 81 377
SCl sulfur monochloride 1 Σ 531 577 1.087 82 378
SF Monosulfur monofluoride 1 Σ 802 838 1.044 83 379
B2H6 Diborane 1 Ag 2604 2524 0.969 84 380
    2 Ag 2160 2104 0.974 84 381
    3 Ag 1190 1180 0.991 84 382
    4 Ag 801 794 0.991 84 383
    5 Au 833 833 1.000 84 384
    6 B1g 2680 2591 0.967 84 385
    7 B1g 923 915 0.991 84 386
    8 B1u 1979 1915 0.968 84 387
    9 B1u 982 973 0.991 84 388
    10 B2g 1873 1768 0.944 84 389
    11 B2g 876 850 0.970 84 390
    12 B2u 2697 2612 0.969 84 391
    13 B2u 962 950 0.988 84 392
    14 B2u 366 368 1.006 84 393
    15 B3g 1051 1012 0.963 84 394
    16 B3u 2588 2525 0.976 84 395
    17 B3u 1741 1602 0.920 84 396
    18 B3u 1174 1177 1.002 84 397
BCl boron monochloride 1 Σ 804 840 1.045 85 398
S2 Sulfur diatomic 1 Σg 686 726 1.058 86 399
Na2 Sodium diatomic 1 Σg 149 159 1.067 87 400

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.

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