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 CCD/aug-cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.957 ± 0.017 39 208 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4413 4401 0.997 1 1
LiH Lithium Hydride 1 Σ 1391 1405 1.010 2 2
Li2 Lithium diatomic 1 Σg 346 351 1.016 3 3
Na2 Sodium diatomic 1 Σg 153 159 1.043 4 4
CH Methylidyne 1 Σ 3146 3145 1.000 5 5
NH Imidogen 1 Σ 3366 3314 0.985 6 6
PH phosphorus monohydride 1 Σ 2400 2415 1.006 7 7
OH Hydroxyl radical 1 Σ 3783 3738 0.988 8 8
CO Carbon monoxide 1 Σ 2245 2170 0.967 9 9
SO Sulfur monoxide 1 Σ 1212 1151 0.949 10 10
    1 Σ 1167 1069 0.916 10 11
HF Hydrogen fluoride 1 Σ 4188 4138 0.988 11 12
F2 Fluorine diatomic 1 Σg 1047 917 0.876 12 13
HCl Hydrogen chloride 1 Σ 3024 2991 0.989 13 14
AlCl Aluminum monochloride 1 Σ 475 482 1.014 14 15
BeH2 beryllium dihydride 2 Σu 2239 2159 0.965 15 16
    3 Πu 711 698 0.981 15 17
HCN Hydrogen cyanide 1 Σ 3472 3312 0.954 16 18
    2 Σ 2192 2089 0.953 16 19
    3 Π 751 712 0.948 16 20
H2O Water 1 A1 2458 3657 1.488 17 21
    2 A1 1765 1595 0.904 17 22
    3 B2 2573 3756 1.460 17 23
CO2 Carbon dioxide 1 Σg 1403 1333 0.950 18 24
    2 Σu 2438 2349 0.963 18 25
    3 Πu 696 667 0.958 18 26
H2S Hydrogen sulfide 1 A1 2741 2615 0.954 19 27
    2 A1 1222 1183 0.968 19 28
    3 B2 2756 2626 0.953 19 29
OCS Carbonyl sulfide 1 Σ 2155 2062 0.957 20 30
    2 Σ 887 859 0.968 20 31
    3 Π 544 520 0.956 20 32
SO2 Sulfur dioxide 1 A1 1229 1151 0.937 21 33
    2 A1 537 518 0.964 21 34
    3 B2 1426 1362 0.955 21 35
C2H2 Acetylene 1 Σg 3536 3374 0.954 22 36
    2 Σg 2058 1974 0.959 22 37
    3 Σu 3420 3289 0.962 22 38
    4 Πg 646 612 0.947 22 39
    5 Πu 774 730 0.943 22 40
NH3 Ammonia 1 A1 3507 3337 0.951 23 41
    2 A1 1065 950 0.892 23 42
    3 E 3637 3444 0.947 23 43
    4 E 1688 1627 0.964 23 44
H2CO Formaldehyde 1 A1 2967 2782 0.938 24 45
    2 A1 1840 1746 0.949 24 46
    3 A1 1554 1500 0.965 24 47
    4 B1 1212 1167 0.963 24 48
    5 B2 3039 2843 0.935 24 49
    6 B2 1284 1249 0.973 24 50
H2CS Thioformaldehyde 1 A1 3114 2971 0.954 25 51
    2 A1 1517 1456 0.960 25 52
    3 A1 1122 1059 0.944 25 53
    4 B1 1024 990 0.967 25 54
    5 B2 3203 3025 0.944 25 55
    6 B2 1015 991 0.977 25 56
BF3 Borane, trifluoro- 1 A1' 908 888 0.978 26 57
    2 A2" 705 691 0.981 26 58
    3 E' 1498 1449 0.967 26 59
    4 E' 485 480 0.990 26 60
NF3 Nitrogen trifluoride 1 A1 1103 1032 0.936 27 61
    2 A1 694 647 0.933 27 62
    3 E 1021 907 0.888 27 63
    4 E 529 492 0.931 27 64
AlF3 Aluminum trifluoride 1 A1' 701 690 0.985 28 65
    2 A2" 302 297 0.982 28 66
    3 E' 966 935 0.968 28 67
    4 E' 247 263 1.064 28 68
CH4 Methane 1 A1 3049 2917 0.957 29 69
    2 E 1586 1534 0.967 29 70
    3 T2 3170 3019 0.952 29 71
    4 T2 1365 1306 0.957 29 72
CH2F2 Methane, difluoro- 1 A1 3105 2948 0.949 30 73
    2 A1 1574 1508 0.958 30 74
    3 A1 1158 1111 0.959 30 75
    4 A1 543 529 0.973 30 76
    5 A2 1303 1262 0.969 30 77
    6 B1 3177 3014 0.949 30 78
    7 B1 1210 1178 0.973 30 79
    8 B2 1493 1435 0.961 30 80
    9 B2 1156 1090 0.943 30 81
CH3Cl Methyl chloride 1 A1 3102 2966 0.956 31 82
    2 A1 1413 1355 0.959 31 83
    3 A1 762 732 0.960 31 84
    4 E 3204 3042 0.950 31 85
    5 E 1515 1455 0.960 31 86
    6 E 1054 1015 0.963 31 87
CF2Cl2 difluorodichloromethane 1 A1 1165 1101 0.945 32 88
    2 A1 688 667 0.970 32 89
    3 A1 471 458 0.973 32 90
    4 A1 268 262 0.976 32 91
    5 A2 330 322 0.975 32 92
    6 B1 952 902 0.948 32 93
    7 B1 449 437 0.973 32 94
    8 B2 1231 1159 0.941 32 95
    9 B2 446 446 1.001 32 96
C2H4 Ethylene 1 Ag 3180 3026 0.952 33 97
    2 Ag 1708 1623 0.950 33 98
    3 Ag 1389 1342 0.966 33 99
    4 Au 1041 1023 0.982 33 100
    5 B1u 3159 2989 0.946 33 101
    6 B1u 1490 1444 0.969 33 102
    7 B2g 967 940 0.972 33 103
    8 B2u 3267 3105 0.951 33 104
    9 B2u 831 826 0.994 33 105
    10 B3g 3239 3086 0.953 33 106
    11 B3g 1256 1217 0.969 33 107
    12 B3u 985 949 0.964 33 108
CH2CF2 Ethene, 1,1-difluoro- 1 A1 3230 3070 0.950 34 109
    2 A1 1822 1728 0.949 34 110
    3 A1 1433 1360 0.949 34 111
    4 A1 960 926 0.964 34 112
    5 A1 561 550 0.980 34 113
    6 A2 735 714 0.972 34 114
    7 B1 851 803 0.943 34 115
    8 B1 639 611 0.956 34 116
    9 B2 3335 3154 0.946 34 117
    10 B2 1368 1302 0.952 34 118
    11 B2 985 955 0.970 34 119
    12 B2 443 438 0.989 34 120
C2H6 Ethane 1 A1g 3058 2954 0.966 35 121
    2 A1g 1448 1388 0.959 35 122
    3 A1g 1023 995 0.972 35 123
    4 A1u 311 289 0.930 35 124
    5 A2u 3058 2896 0.947 35 125
    6 A2u 1430 1379 0.964 35 126
    7 Eg 3119 2969 0.952 35 127
    8 Eg 1529 1468 0.960 35 128
    9 Eg 1241 1190 0.959 35 129
    10 Eu 3141 2985 0.950 35 130
    11 Eu 1531 1469 0.960 35 131
    12 Eu 832 822 0.988 35 132
C3H5 Allyl radical 1 A1 3285 3114 0.948 36 133
    2 A1 3190 3048 0.956 36 134
    4 A1 1550 1488 0.960 36 135
    5 A1 1303 1245 0.955 36 136
    6 A1 1060 1066 1.005 36 137
    7 A1 429 427 0.994 36 138
    9 A2 574 549 0.957 36 139
    10 B1 1043 968 0.928 36 140
    11 B1 848 802 0.945 36 141
    12 B1 548 518 0.945 36 142
    13 B2 3282 3105 0.946 36 143
    14 B2 3178 3016 0.949 36 144
    15 B2 1518 1463 0.964 36 145
    16 B2 1431 1389 0.970 36 146
    17 B2 1146 1182 1.031 36 147
C3H6 Cyclopropane 1 A1' 3179 3038 0.956 37 148
    2 A1' 1549 1479 0.955 37 149
    3 A1' 1231 1188 0.965 37 150
    4 A1" 1168 1126 0.964 37 151
    5 A2' 1102 1070 0.971 37 152
    6 A2" 3270 3103 0.949 37 153
    7 A2" 859 854 0.994 37 154
    8 E' 3168 3025 0.955 37 155
    9 E' 1493 1438 0.963 37 156
    10 E' 1071 1029 0.961 37 157
    11 E' 907 866 0.955 37 158
    12 E" 3250 3082 0.948 37 159
    13 E" 1226 1188 0.969 37 160
    14 E" 745 739 0.992 37 161
CH2CHCH3 Propene 1 A' 3250 3090 0.951 38 162
    2 A' 3172 3013 0.950 38 163
    3 A' 3159 2991 0.947 38 164
    4 A' 3135 2954 0.942 38 165
    5 A' 3051 2871 0.941 38 166
    6 A' 1738 1650 0.950 38 167
    7 A' 1521 1470 0.966 38 168
    8 A' 1473 1420 0.964 38 169
    9 A' 1431 1378 0.963 38 170
    10 A' 1339 1297 0.969 38 171
    11 A' 1207 1171 0.970 38 172
    12 A' 954 963 1.009 38 173
    13 A' 941 920 0.978 38 174
    14 A' 423 428 1.011 38 175
    15 A" 3113 2954 0.949 38 176
    16 A" 1508 1443 0.957 38 177
    17 A" 1088 1045 0.961 38 178
    18 A" 1032 991 0.960 38 179
    19 A" 955 912 0.955 38 180
    20 A" 593 578 0.974 38 181
    21 A" 204 174 0.854 38 182
CH3CHClCH3 Propane, 2-chloro- 1 A' 3159 3005 0.951 39 183
    2 A' 3140 2955 0.941 39 184
    3 A' 3117 2927 0.939 39 185
    4 A' 3060 2878 0.940 39 186
    5 A' 1532 1472 0.961 39 187
    6 A' 1518 1454 0.958 39 188
    7 A' 1445 1390 0.962 39 189
    8 A' 1319 1270 0.963 39 190
    9 A' 1211 1163 0.960 39 191
    10 A' 1105 1065 0.964 39 192
    11 A' 922 888 0.963 39 193
    12 A' 659 633 0.961 39 194
    13 A' 426 418 0.981 39 195
    14 A' 340 336 0.989 39 196
    15 A' 274 253 0.923 39 197
    16 A" 3154 2997 0.950 39 198
    17 A" 3133 2985 0.953 39 199
    18 A" 3057 2947 0.964 39 200
    19 A" 1511 1472 0.974 39 201
    20 A" 1507 1454 0.965 39 202
    21 A" 1433 1377 0.961 39 203
    22 A" 1386 1334 0.963 39 204
    23 A" 1174 1123 0.957 39 205
    24 A" 974 972 0.997 39 206
    25 A" 955 936 0.980 39 207
    26 A" 328 317 0.968 39 208
    27 A" 243 276 1.135 39 209

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