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-pVDZ
Scale factor How many Source
Molecules Vibrations
0.965 ± 0.022 39 203 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4360 4401 1.009 1 1
LiH Lithium Hydride 1 Σ 1349 1405 1.042 2 2
Li2 Lithium diatomic 1 Σg 341 351 1.032 3 3
Na2 Sodium diatomic 1 Σg 151 159 1.057 4 4
CH Methylidyne 1 Σ 3110 3145 1.011 5 5
Si2 Silicon diatomic 1 Σg 514 511 0.994 6 6
NH Imidogen 1 Σ 3324 3314 0.997 7 7
PH phosphorus monohydride 1 Σ 2386 2415 1.012 8 8
OH Hydroxyl radical 1 Σ 3744 3738 0.998 9 9
CO Carbon monoxide 1 Σ 2203 2170 0.985 10 10
SO Sulfur monoxide 1 Σ 1148 1151 1.002 11 11
    1 Σ 1095 1069 0.976 11 12
HF Hydrogen fluoride 1 Σ 4140 4138 1.000 12 13
F2 Fluorine diatomic 1 Σg 963 917 0.952 13 14
HCl Hydrogen chloride 1 Σ 3000 2991 0.997 14 15
AlCl Aluminum monochloride 1 Σ 447 482 1.077 15 16
BeH2 beryllium dihydride 2 Σu 2236 2159 0.966 16 17
    3 Πu 727 698 0.960 16 18
HCN Hydrogen cyanide 1 Σ 3453 3312 0.959 17 19
    2 Σ 2157 2089 0.968 17 20
    3 Π 725 712 0.982 17 21
H2O Water 1 A1 3771 3657 0.970 18 22
    2 A1 1665 1595 0.958 18 23
    3 B2 3884 3756 0.967 18 24
CO2 Carbon dioxide 1 Σg 1378 1333 0.967 19 25
    2 Σu 2405 2349 0.977 19 26
    3 Πu 692 667 0.964 19 27
H2S Hydrogen sulfide 1 A1 2722 2615 0.961 20 28
    2 A1 1203 1183 0.984 20 29
    3 B2 2742 2626 0.958 20 30
OCS Carbonyl sulfide 1 Σ 2122 2062 0.972 21 31
    2 Σ 876 859 0.980 21 32
    3 Π 532 520 0.977 21 33
SO2 Sulfur dioxide 1 A1 1147 1151 1.004 22 34
    2 A1 505 518 1.026 22 35
    3 B2 1319 1362 1.032 22 36
C2H2 Acetylene 1 Σg 3508 3374 0.962 23 37
    2 Σg 2030 1974 0.972 23 38
    3 Σu 3409 3289 0.965 23 39
    4 Πg 455 612 1.344 23 40
    5 Πu 720 730 1.014 23 41
NH3 Ammonia 1 A1 3475 3337 0.960 24 42
    2 A1 1069 950 0.888 24 43
    3 E 3614 3444 0.953 24 44
    4 E 1664 1627 0.978 24 45
H2CO Formaldehyde 1 A1 2966 2782 0.938 25 46
    2 A1 1810 1746 0.965 25 47
    3 A1 1539 1500 0.975 25 48
    4 B1 1196 1167 0.976 25 49
    5 B2 3047 2843 0.933 25 50
    6 B2 1266 1249 0.987 25 51
BF3 Borane, trifluoro- 1 A1' 856 888 1.037 26 52
    2 A2" 721 691 0.958 26 53
    3 E' 1427 1449 1.015 26 54
    4 E' 464 480 1.033 26 55
NF3 Nitrogen trifluoride 1 A1 1064 1032 0.970 27 56
    2 A1 666 647 0.971 27 57
    3 E 978 907 0.928 27 58
    4 E 506 492 0.972 27 59
AlF3 Aluminum trifluoride 1 A1' 678 690 1.017 28 60
    2 A2" 298 297 0.997 28 61
    3 E' 940 935 0.995 28 62
    4 E' 249 263 1.057 28 63
CH4 Methane 1 A1 3038 2917 0.960 29 64
    2 E 1546 1534 0.992 29 65
    3 T2 3167 3019 0.953 29 66
    4 T2 1331 1306 0.981 29 67
CH2F2 Methane, difluoro- 1 A1 3111 2948 0.948 30 68
    2 A1 1528 1508 0.987 30 69
    3 A1 1119 1111 0.993 30 70
    4 A1 521 529 1.015 30 71
    5 A2 1271 1262 0.993 30 72
    6 B1 3193 3014 0.944 30 73
    7 B1 1180 1178 0.999 30 74
    8 B2 1460 1435 0.983 30 75
    9 B2 1114 1090 0.978 30 76
CH3Cl Methyl chloride 1 A1 3088 2966 0.960 31 77
    2 A1 1377 1355 0.984 31 78
    3 A1 747 732 0.980 31 79
    4 E 3198 3042 0.951 31 80
    5 E 1474 1455 0.987 31 81
    6 E 1033 1015 0.983 31 82
CF2Cl2 difluorodichloromethane 1 A1 1129 1101 0.976 32 83
    2 A1 665 667 1.003 32 84
    3 A1 462 458 0.992 32 85
    4 A1 269 262 0.974 32 86
    5 A2 328 322 0.983 32 87
    6 B1 943 902 0.956 32 88
    7 B1 445 437 0.982 32 89
    8 B2 1184 1159 0.979 32 90
    9 B2 443 446 1.006 32 91
C2H4 Ethylene 1 Ag 3175 3026 0.953 33 92
    2 Ag 1694 1623 0.958 33 93
    3 Ag 1377 1342 0.975 33 94
    4 Au 1036 1023 0.987 33 95
    5 B1u 3155 2989 0.947 33 96
    6 B1u 1476 1444 0.978 33 97
    7 B2g 964 940 0.975 33 98
    8 B2u 3269 3105 0.950 33 99
    9 B2u 826 826 1.000 33 100
    10 B3g 3242 3086 0.952 33 101
    11 B3g 1237 1217 0.984 33 102
    12 B3u 981 949 0.968 33 103
CH2CF2 Ethene, 1,1-difluoro- 1 A1 3225 3070 0.952 34 104
    2 A1 1808 1728 0.956 34 105
    3 A1 1417 1360 0.960 34 106
    4 A1 927 926 0.999 34 107
    5 A1 538 550 1.022 34 108
    6 A2 726 714 0.984 34 109
    7 B1 847 803 0.948 34 110
    8 B1 616 611 0.992 34 111
    9 B2 3338 3154 0.945 34 112
    10 B2 1328 1302 0.981 34 113
    11 B2 965 955 0.989 34 114
    12 B2 437 438 1.003 34 115
C2H6 Ethane 1 A1g 3049 2954 0.969 35 116
    2 A1g 1426 1388 0.973 35 117
    3 A1g 1024 995 0.972 35 118
    4 A1u 316 289 0.915 35 119
    5 A2u 3045 2896 0.951 35 120
    6 A2u 1396 1379 0.988 35 121
    7 Eg 3112 2969 0.954 35 122
    8 Eg 1495 1468 0.982 35 123
    9 Eg 1219 1190 0.976 35 124
    10 Eu 3133 2985 0.953 35 125
    11 Eu 1497 1469 0.981 35 126
    12 Eu 818 822 1.005 35 127
C3H5 Allyl radical 1 A1 3284 3114 0.948 36 128
    2 A1 3190 3048 0.956 36 129
    4 A1 1537 1488 0.968 36 130
    5 A1 1290 1245 0.965 36 131
    6 A1 1050 1066 1.015 36 132
    7 A1 430 427 0.994 36 133
    9 A2 574 549 0.957 36 134
    10 B1 1034 968 0.936 36 135
    11 B1 844 802 0.950 36 136
    12 B1 550 518 0.942 36 137
    13 B2 3281 3105 0.946 36 138
    14 B2 3172 3016 0.951 36 139
    15 B2 1507 1463 0.971 36 140
    16 B2 1419 1389 0.979 36 141
    17 B2 1151 1182 1.027 36 142
C3H6 Cyclopropane 1 A1' 3168 3038 0.959 37 143
    2 A1' 1530 1479 0.967 37 144
    3 A1' 1223 1188 0.971 37 145
    4 A1" 1150 1126 0.979 37 146
    5 A2' 1074 1070 0.996 37 147
    6 A2" 3263 3103 0.951 37 148
    7 A2" 849 854 1.006 37 149
    8 E' 3155 3025 0.959 37 150
    9 E' 1471 1438 0.978 37 151
    10 E' 1052 1029 0.978 37 152
    11 E' 896 866 0.967 37 153
    12 E" 3243 3082 0.950 37 154
    13 E" 1208 1188 0.983 37 155
    14 E" 733 739 1.008 37 156
CH2CHCH3 Propene 1 A' 3250 3090 0.951 38 157
    2 A' 3171 3013 0.950 38 158
    3 A' 3155 2991 0.948 38 159
    4 A' 3127 2954 0.945 38 160
    5 A' 3038 2871 0.945 38 161
    6 A' 1726 1650 0.956 38 162
    7 A' 1490 1470 0.986 38 163
    8 A' 1456 1420 0.975 38 164
    9 A' 1403 1378 0.982 38 165
    10 A' 1326 1297 0.978 38 166
    11 A' 1193 1171 0.981 38 167
    12 A' 941 963 1.023 38 168
    13 A' 938 920 0.981 38 169
    14 A' 421 428 1.017 38 170
    15 A" 3105 2954 0.952 38 171
    16 A" 1473 1443 0.980 38 172
    17 A" 1065 1045 0.981 38 173
    18 A" 1009 991 0.982 38 174
    19 A" 947 912 0.963 38 175
    20 A" 582 578 0.993 38 176
    21 A" 199 174 0.874 38 177
CH3CHClCH3 Propane, 2-chloro- 1 A' 3151 3005 0.954 39 178
    2 A' 3131 2955 0.944 39 179
    3 A' 3107 2927 0.942 39 180
    4 A' 3048 2878 0.944 39 181
    5 A' 1501 1472 0.981 39 182
    6 A' 1487 1454 0.978 39 183
    7 A' 1419 1390 0.980 39 184
    8 A' 1299 1270 0.978 39 185
    9 A' 1192 1163 0.976 39 186
    10 A' 1084 1065 0.983 39 187
    11 A' 917 888 0.968 39 188
    12 A' 647 633 0.979 39 189
    13 A' 425 418 0.983 39 190
    14 A' 341 336 0.986 39 191
    15 A' 273 253 0.928 39 192
    16 A" 3146 2997 0.953 39 193
    17 A" 3123 2985 0.956 39 194
    18 A" 3044 2947 0.968 39 195
    19 A" 1480 1472 0.994 39 196
    20 A" 1476 1454 0.985 39 197
    21 A" 1410 1377 0.976 39 198
    22 A" 1360 1334 0.981 39 199
    23 A" 1166 1123 0.963 39 200
    24 A" 958 972 1.015 39 201
    25 A" 936 936 1.000 39 202
    26 A" 329 317 0.963 39 203
    27 A" 239 276 1.153 39 204

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.

40 100 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