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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at QCISD/aug-cc-pVDZ
Scale factor How many Source
Molecules Vibrations
0.969 ± 0.024 30 164 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4349 4401 1.012 1 1
LiH Lithium Hydride 1 Σ 1343 1405 1.046 2 2
Li2 Lithium diatomic 1 Σg 339 351 1.037 3 3
Na2 Sodium diatomic 1 Σg 149 159 1.067 4 4
Si2 Silicon diatomic 1 Σg 508 511 1.005 5 5
N2 Nitrogen diatomic 1 Σg 2513 2359 0.939 6 6
OH Hydroxyl radical 1 Σ 3707 3738 1.008 7 7
CO Carbon monoxide 1 Σ 2130 2170 1.019 8 8
HF Hydrogen fluoride 1 Σ 4103 4138 1.009 9 9
F2 Fluorine diatomic 1 Σg 919 917 0.998 10 10
HCl Hydrogen chloride 1 Σ 2988 2991 1.001 11 11
AlCl Aluminum monochloride 1 Σ 445 482 1.082 12 12
BeH2 beryllium dihydride 2 Σu 2232 2159 0.968 13 13
    3 Πu 725 698 0.962 13 14
H2O Water 1 A1 2446 3657 1.495 14 15
    2 A1 1732 1595 0.921 14 16
    3 B2 2580 3756 1.456 14 17
CO2 Carbon dioxide 1 Σg 1338 1333 0.996 15 18
    2 Σu 2353 2349 0.998 15 19
    3 Πu 675 667 0.988 15 20
SO2 Sulfur dioxide 1 A1 1092 1151 1.054 16 21
    2 A1 489 518 1.059 16 22
    3 B2 1252 1362 1.088 16 23
C2H2 Acetylene 1 Σg 3499 3374 0.964 17 24
    2 Σg 2007 1974 0.983 17 25
    3 Σu 3403 3289 0.967 17 26
    4 Πg 434 612 1.411 17 27
    5 Πu 712 730 1.025 17 28
NH3 Ammonia 1 A1 3461 3337 0.964 18 29
    2 A1 1071 950 0.887 18 30
    3 E 3596 3444 0.958 18 31
    4 E 1661 1627 0.979 18 32
H2CO Formaldehyde 1 A1 2952 2782 0.942 19 33
    2 A1 1769 1746 0.987 19 34
    3 A1 1527 1500 0.982 19 35
    4 B1 1187 1167 0.983 19 36
    5 B2 3027 2843 0.939 19 37
    6 B2 1255 1249 0.995 19 38
BF3 Borane, trifluoro- 1 A1' 845 888 1.051 20 39
    2 A2" 712 691 0.971 20 40
    3 E' 1412 1449 1.026 20 41
    4 E' 460 480 1.044 20 42
NF3 Nitrogen trifluoride 1 A1 1037 1032 0.995 21 43
    2 A1 647 647 1.000 21 44
    3 E 937 907 0.968 21 45
    4 E 492 492 1.000 21 46
AlF3 Aluminum trifluoride 1 A1' 670 690 1.030 22 47
    2 A2" 294 297 1.009 22 48
    3 E' 929 935 1.006 22 49
    4 E' 246 263 1.068 22 50
CH4 Methane 1 A1 3030 2917 0.963 23 51
    2 E 1544 1534 0.994 23 52
    3 T2 3156 3019 0.957 23 53
    4 T2 1330 1306 0.982 23 54
CF2Cl2 difluorodichloromethane 1 A1 1110 1101 0.992 24 55
    2 A1 657 667 1.015 24 56
    3 A1 457 458 1.002 24 57
    4 A1 267 262 0.981 24 58
    5 A2 324 322 0.992 24 59
    6 B1 934 902 0.966 24 60
    7 B1 441 437 0.991 24 61
    8 B2 1162 1159 0.997 24 62
    9 B2 440 446 1.014 24 63
C2H4 Ethylene 1 Ag 3167 3026 0.955 25 64
    2 Ag 1681 1623 0.966 25 65
    3 Ag 1370 1342 0.980 25 66
    4 Au 1032 1023 0.992 25 67
    5 B1u 3148 2989 0.949 25 68
    6 B1u 1473 1444 0.980 25 69
    7 B2g 953 940 0.986 25 70
    8 B2u 3262 3105 0.952 25 71
    9 B2u 824 826 1.003 25 72
    10 B3g 3234 3086 0.954 25 73
    11 B3g 1235 1217 0.986 25 74
    12 B3u 975 949 0.974 25 75
C2H6 Ethane 1 A1g 3041 2954 0.972 26 76
    2 A1g 1423 1388 0.975 26 77
    3 A1g 1021 995 0.974 26 78
    4 A1u 315 289 0.917 26 79
    5 A2u 3036 2896 0.954 26 80
    6 A2u 1393 1379 0.990 26 81
    7 Eg 3100 2969 0.958 26 82
    8 Eg 1493 1468 0.983 26 83
    9 Eg 1217 1190 0.978 26 84
    10 Eu 3122 2985 0.956 26 85
    11 Eu 1495 1469 0.983 26 86
    12 Eu 816 822 1.007 26 87
C3H5 Allyl radical 1 A1 3266 3114 0.953 27 88
    2 A1 3176 3048 0.960 27 89
    4 A1 1522 1488 0.978 27 90
    5 A1 1268 1245 0.982 27 91
    6 A1 1032 1066 1.033 27 92
    7 A1 422 427 1.011 27 93
    9 A2 547 549 1.004 27 94
    10 B1 989 968 0.979 27 95
    11 B1 798 802 1.004 27 96
    12 B1 527 518 0.983 27 97
    13 B2 3263 3105 0.952 27 98
    14 B2 3156 3016 0.956 27 99
    15 B2 1513 1463 0.967 27 100
    16 B2 1415 1389 0.981 27 101
    17 B2 1188 1182 0.995 27 102
C3H6 Cyclopropane 1 A1' 3160 3038 0.962 28 103
    2 A1' 1525 1479 0.970 28 104
    3 A1' 1218 1188 0.976 28 105
    4 A1" 1148 1126 0.981 28 106
    5 A2' 1070 1070 1.000 28 107
    6 A2" 3253 3103 0.954 28 108
    7 A2" 846 854 1.009 28 109
    8 E' 3146 3025 0.961 28 110
    9 E' 1468 1438 0.980 28 111
    10 E' 1049 1029 0.981 28 112
    11 E' 890 866 0.972 28 113
    12 E" 3233 3082 0.953 28 114
    13 E" 1206 1188 0.985 28 115
    14 E" 731 739 1.011 28 116
CH2CHCH3 Propene 1 A' 3244 3090 0.953 29 117
    2 A' 3164 3013 0.952 29 118
    3 A' 3148 2991 0.950 29 119
    4 A' 3118 2954 0.948 29 120
    5 A' 3030 2871 0.948 29 121
    6 A' 1711 1650 0.964 29 122
    7 A' 1488 1470 0.988 29 123
    8 A' 1453 1420 0.978 29 124
    9 A' 1399 1378 0.985 29 125
    10 A' 1321 1297 0.982 29 126
    11 A' 1190 1171 0.984 29 127
    12 A' 939 963 1.026 29 128
    13 A' 935 920 0.984 29 129
    14 A' 420 428 1.020 29 130
    15 A" 3094 2954 0.955 29 131
    16 A" 1471 1443 0.981 29 132
    17 A" 1061 1045 0.985 29 133
    18 A" 1004 991 0.987 29 134
    19 A" 935 912 0.976 29 135
    20 A" 580 578 0.997 29 136
    21 A" 199 174 0.876 29 137
CH3CHClCH3 Propane, 2-chloro- 1 A' 3142 3005 0.956 30 138
    2 A' 3122 2955 0.947 30 139
    3 A' 3100 2927 0.944 30 140
    4 A' 3040 2878 0.947 30 141
    5 A' 1498 1472 0.982 30 142
    6 A' 1485 1454 0.979 30 143
    7 A' 1416 1390 0.982 30 144
    8 A' 1290 1270 0.985 30 145
    9 A' 1189 1163 0.978 30 146
    10 A' 1079 1065 0.987 30 147
    11 A' 912 888 0.973 30 148
    12 A' 632 633 1.001 30 149
    13 A' 423 418 0.988 30 150
    14 A' 339 336 0.992 30 151
    15 A' 271 253 0.933 30 152
    16 A" 3137 2997 0.955 30 153
    17 A" 3113 2985 0.959 30 154
    18 A" 3036 2947 0.971 30 155
    19 A" 1478 1472 0.996 30 156
    20 A" 1473 1454 0.987 30 157
    21 A" 1407 1377 0.979 30 158
    22 A" 1357 1334 0.983 30 159
    23 A" 1163 1123 0.965 30 160
    24 A" 955 972 1.018 30 161
    25 A" 934 936 1.003 30 162
    26 A" 327 317 0.969 30 163
    27 A" 238 276 1.160 30 164

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 90 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 70 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 50 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 30 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 10 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