return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty

Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP4=FULL/6-31G*
Scale factor How many Source
Molecules Vibrations
0.962 ± 0.053 43 239 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1357 1405 1.036 1 1
Li2 Lithium diatomic 1 Σg 342 351 1.026 2 2
NaH sodium hydride 1 Σ 1149 1172 1.020 3 3
Na2 Sodium diatomic 1 Σg 164 159 0.971 4 4
BeH beryllium monohydride 1 Σ 2093 2061 0.985 5 5
C2 Carbon diatomic 1 Σg 1774 1855 1.045 6 6
N2 Nitrogen diatomic 1 Σg 2202 2359 1.071 7 7
P2 Phosphorus diatomic 1 Σg 729 781 1.071 8 8
OH Hydroxyl radical 1 Σ 3664 3738 1.020 9 9
BeO beryllium oxide 1 Σ 658 1457 2.215 10 10
HS Mercapto radical 1 Σ 2696 2696 1.000 11 11
SO Sulfur monoxide 1 Σ 1085 1151 1.061 12 12
HF Hydrogen fluoride 1 Σ 4014 4138 1.031 13 13
SF Monosulfur monofluoride 1 Σ 836 838 1.002 14 14
HCl Hydrogen chloride 1 Σ 2987 2991 1.001 15 15
NaCl Sodium Chloride 1 Σ 368 365 0.990 16 16
AlCl Aluminum monochloride 1 Σ 498 482 0.967 17 17
SCl sulfur monochloride 1 Σ 552 577 1.046 18 18
Cl2 Chlorine diatomic 1 Σg 510 560 1.096 19 19
BeH2 beryllium dihydride 2 Σu 2281 2159 0.947 20 20
    3 Πu 723 698 0.966 20 21
SiH2 silicon dihydride 1 A1 2089 1996 0.956 21 22
    2 A1 1033 999 0.967 21 23
    3 B2 2094 1993 0.951 21 24
HCN Hydrogen cyanide 1 Σ 3472 3312 0.954 22 25
    2 Σ 2046 2089 1.021 22 26
    3 Π 703 712 1.012 22 27
CO2 Carbon dioxide 1 Σg 1269 1333 1.051 23 28
    2 Σu 2371 2349 0.991 23 29
    3 Πu 622 667 1.073 23 30
N2O Nitrous oxide 1 Σ 2192 2282 1.041 24 31
    2 Σ 1232 1298 1.054 24 32
    3 Π 561 596 1.063 24 33
SO2 Sulfur dioxide 1 A1 982 1151 1.172 25 34
    2 A1 467 518 1.107 25 35
    3 B2 1212 1362 1.123 25 36
BH3 boron trihydride 2 A2" 1170 1148 0.981 26 37
    3 E' 2750 2602 0.946 26 38
    4 E' 1230 1197 0.973 26 39
C2H2 Acetylene 1 Σg 3531 3374 0.956 27 40
    2 Σg 1994 1974 0.990 27 41
    3 Σu 3439 3289 0.956 27 42
    4 Πg 337 612 1.817 27 43
    5 Πu 733 730 0.995 27 44
NH3 Ammonia 1 A1 3445 3337 0.969 28 45
    2 A1 1181 950 0.805 28 46
    3 E 3589 3444 0.960 28 47
    4 E 1749 1627 0.930 28 48
H2CO Formaldehyde 1 A1 2947 2782 0.944 29 49
    2 A1 1770 1746 0.986 29 50
    3 A1 1557 1500 0.964 29 51
    4 B1 1186 1167 0.984 29 52
    5 B2 3009 2843 0.945 29 53
    6 B2 1279 1249 0.977 29 54
BF3 Borane, trifluoro- 1 A1' 883 888 1.006 30 55
    2 A2" 696 691 0.993 30 56
    3 E' 1494 1449 0.970 30 57
    4 E' 479 480 1.001 30 58
AlF3 Aluminum trifluoride 1 A1' 704 690 0.980 31 59
    2 A2" 300 297 0.990 31 60
    3 E' 989 935 0.946 31 61
    4 E' 259 263 1.014 31 62
CH4 Methane 1 A1 3063 2917 0.952 32 63
    2 E 1602 1534 0.958 32 64
    3 T2 3190 3019 0.946 32 65
    4 T2 1397 1306 0.935 32 66
C2H4 Ethylene 1 Ag 3182 3026 0.951 33 67
    2 Ag 1696 1623 0.957 33 68
    3 Ag 1393 1342 0.964 33 69
    4 Au 1057 1023 0.968 33 70
    5 B1u 3163 2989 0.945 33 71
    6 B1u 1504 1444 0.960 33 72
    7 B2g 918 940 1.023 33 73
    8 B2u 3267 3105 0.950 33 74
    9 B2u 840 826 0.983 33 75
    10 B3g 3244 3086 0.951 33 76
    11 B3g 1253 1217 0.972 33 77
    12 B3u 968 949 0.980 33 78
CH3OH Methyl alcohol 1 A' 3756 3681 0.980 34 79
    2 A' 3163 3000 0.948 34 80
    3 A' 3023 2844 0.941 34 81
    4 A' 1557 1477 0.948 34 82
    5 A' 1522 1455 0.956 34 83
    6 A' 1416 1345 0.950 34 84
    7 A' 1102 1060 0.962 34 85
    8 A' 1075 1033 0.961 34 86
    9 A" 3081 2960 0.961 34 87
    10 A" 1544 1477 0.957 34 88
    11 A" 1191 1165 0.978 34 89
    12 A" 351 200 0.570 34 90
CHONH2 formamide 1 A' 3736 3564 0.954 35 91
    2 A' 3598 3439 0.956 35 92
    3 A' 2982 2854 0.957 35 93
    4 A' 1805 1754 0.972 35 94
    5 A' 1643 1577 0.960 35 95
    6 A' 1431 1390 0.972 35 96
    7 A' 1294 1258 0.972 35 97
    8 A' 1061 1046 0.986 35 98
    9 A' 560 581 1.038 35 99
    10 A" 1037 1021 0.985 35 100
    11 A" 650 603 0.928 35 101
    12 A" 187i 289 -1.541 35 102
B2Cl4 Diboron tetrachloride 1 A1 1170 1122 0.959 36 103
    2 A1 417 401 0.961 36 104
    3 A1 179 176 0.982 36 105
    5 B2 758 728 0.960 36 106
    6 B2 305 289 0.947 36 107
    7 E 962 917 0.954 36 108
    8 E 512 512 1.000 36 109
    9 E 102 104 1.018 36 110
CH2N4 1H-Tetrazole 1 A' 3644 3447 0.946 37 111
    2 A' 3306 3102 0.938 37 112
    3 A' 1491 1441 0.967 37 113
    4 A' 1468 1384 0.943 37 114
    5 A' 1256 1259 1.002 37 115
    6 A' 1227 1159 0.944 37 116
    7 A' 1154 1084 0.939 37 117
    8 A' 1060 1015 0.958 37 118
    9 A' 1046 1002 0.958 37 119
    10 A' 999 969 0.970 37 120
    11 A' 950 925 0.974 37 121
    12 A" 819 906 1.106 37 122
    13 A" 725 663 0.915 37 123
    14 A" 684 658 0.962 37 124
    15 A" 560 578 1.033 37 125
C2H6 Ethane 1 A1g 3062 2954 0.965 38 126
    2 A1g 1477 1388 0.940 38 127
    3 A1g 1035 995 0.961 38 128
    4 A1u 324 289 0.893 38 129
    5 A2u 3062 2896 0.946 38 130
    6 A2u 1450 1379 0.951 38 131
    7 Eg 3129 2969 0.949 38 132
    8 Eg 1549 1468 0.948 38 133
    9 Eg 1258 1190 0.946 38 134
    10 Eu 3150 2985 0.948 38 135
    11 Eu 1554 1469 0.945 38 136
    12 Eu 840 822 0.979 38 137
NH2CONH2 Urea 1 A 3668 3545 0.966 39 138
    2 A 3555 3440 0.968 39 139
    3 A 1836 1740 0.948 39 140
    4 A 1672 1590 0.951 39 141
    5 A 1209 1145 0.947 39 142
    6 A 953 940 0.986 39 143
    7 A 695 555 0.799 39 144
    8 A 473 479 1.013 39 145
    9 A 408 233 0.571 39 146
    10 B 3668 3535 0.964 39 147
    11 B 3553 3440 0.968 39 148
    12 B 1680 1590 0.946 39 149
    13 B 1443 1393 0.965 39 150
    14 B 1090 1004 0.921 39 151
    15 B 799 785 0.982 39 152
    16 B 607 580 0.956 39 153
    17 B 557 543 0.975 39 154
    18 B 451 500 1.110 39 155
C3H6 Cyclopropane 1 A1' 3172 3038 0.958 40 156
    2 A1' 1569 1479 0.943 40 157
    3 A1' 1244 1188 0.955 40 158
    4 A1" 1185 1126 0.951 40 159
    5 A2' 1109 1070 0.965 40 160
    6 A2" 3260 3103 0.952 40 161
    7 A2" 876 854 0.975 40 162
    8 E' 3162 3025 0.957 40 163
    9 E' 1515 1438 0.949 40 164
    10 E' 1101 1029 0.934 40 165
    11 E' 915 866 0.947 40 166
    12 E" 3242 3082 0.951 40 167
    13 E" 1242 1188 0.957 40 168
    14 E" 761 739 0.971 40 169
CH2CHCH3 Propene 1 A' 3250 3090 0.951 41 170
    2 A' 3167 3013 0.951 41 171
    3 A' 3156 2991 0.948 41 172
    4 A' 3137 2954 0.942 41 173
    5 A' 3049 2871 0.942 41 174
    6 A' 1720 1650 0.959 41 175
    7 A' 1542 1470 0.953 41 176
    8 A' 1486 1420 0.956 41 177
    9 A' 1451 1378 0.950 41 178
    10 A' 1343 1297 0.966 41 179
    11 A' 1215 1171 0.964 41 180
    12 A' 965 963 0.998 41 181
    13 A' 945 920 0.973 41 182
    14 A' 427 428 1.003 41 183
    15 A" 3115 2954 0.948 41 184
    16 A" 1527 1443 0.945 41 185
    17 A" 1092 1045 0.957 41 186
    18 A" 1020 991 0.972 41 187
    19 A" 910 912 1.002 41 188
    20 A" 584 578 0.990 41 189
    21 A" 195 174 0.892 41 190
CHCCH2CH3 1-Butyne 1 A' 3482 3332 0.957 42 191
    2 A' 3149 2988 0.949 42 192
    3 A' 3067     42 193
    4 A' 3052     42 194
    5 A' 2158 2116 0.981 42 195
    6 A' 1550 1470 0.949 42 196
    7 A' 1529 1446 0.946 42 197
    8 A' 1456 1385 0.951 42 198
    9 A' 1384 1322 0.955 42 199
    10 A' 1116 1070 0.959 42 200
    11 A' 1051 1008 0.959 42 201
    12 A' 860 840 0.977 42 202
    13 A' 543 634 1.168 42 203
    14 A' 452 509 1.125 42 204
    15 A' 173 197 1.134 42 205
    16 A" 3159 2988 0.946 42 206
    17 A" 3092 2939 0.951 42 207
    18 A" 1542 1462 0.948 42 208
    19 A" 1315 1261 0.959 42 209
    20 A" 1132 1090 0.963 42 210
    21 A" 801 782 0.976 42 211
    22 A" 509 630 1.239 42 212
    23 A" 319 344 1.075 42 213
    24 A" 207 213 1.028 42 214
CH3CHClCH3 Propane, 2-chloro- 1 A' 3165 3005 0.950 43 215
    2 A' 3147 2955 0.939 43 216
    3 A' 3107 2927 0.942 43 217
    4 A' 3064 2878 0.939 43 218
    5 A' 1551 1472 0.949 43 219
    6 A' 1537 1454 0.946 43 220
    7 A' 1466 1390 0.948 43 221
    8 A' 1342 1270 0.947 43 222
    9 A' 1222 1163 0.951 43 223
    10 A' 1115 1065 0.955 43 224
    11 A' 926 888 0.959 43 225
    12 A' 655 633 0.967 43 226
    13 A' 432 418 0.967 43 227
    14 A' 348 336 0.966 43 228
    15 A' 283 253 0.895 43 229
    16 A" 3162 2997 0.948 43 230
    17 A" 3141 2985 0.950 43 231
    18 A" 3061 2947 0.963 43 232
    19 A" 1532 1472 0.961 43 233
    20 A" 1526 1454 0.953 43 234
    21 A" 1452 1377 0.948 43 235
    22 A" 1395 1334 0.957 43 236
    23 A" 1181 1123 0.951 43 237
    24 A" 980 972 0.991 43 238
    25 A" 962 936 0.973 43 239
    26 A" 329 317 0.962 43 240
    27 A" 256 276 1.080 43 241

How do we calculate the scaling factor? 2015 08 03 12:34

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.

40 160 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 140 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 120 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 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 20 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