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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 MP2/cc-pCVDZ

Scale factor How many Source
Molecules Vibrations
0.956 ± 0.039 58 182 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2961 2782 0.939 1 1
    2 A1 1782 1746 0.980 1 2
    3 A1 1548 1500 0.969 1 3
    4 B1 1199 1167 0.973 1 4
    5 B2 3031 2843 0.938 1 5
    6 B2 1276 1249 0.979 1 6
CH4 Methane 1 A1 3078 2917 0.948 2 7
    2 E 1567 1534 0.979 2 8
    3 T2 3231 3019 0.934 2 9
    4 T2 1340 1306 0.975 2 10
C2H6 Ethane 1 A1g 3086 2896 0.938 3 11
    2 A1g 1432 1388 0.969 3 12
    3 A1g 1041 995 0.956 3 13
    4 A1u 334 289 0.865 3 14
    5 A2u 3084 2915 0.945 3 15
    6 A2u 1400 1370 0.979 3 16
    7 Eg 3170 2969 0.937 3 17
    8 Eg 1506 1468 0.975 3 18
    9 Eg 1225 1190 0.972 3 19
    10 Eu 3191 2974 0.932 3 20
    11 Eu 1506 1460 0.969 3 21
    12 Eu 825 822 0.997 3 22
C2H4 Ethylene 1 Ag 3203 3026 0.945 4 23
    2 Ag 1687 1623 0.962 4 24
    3 Ag 1376 1342 0.975 4 25
    4 Au 1067 1023 0.959 4 26
    5 B1u 3184 2989 0.939 4 27
    6 B1u 1469 1444 0.983 4 28
    7 B2g 937 940 1.003 4 29
    8 B2u 3309 3105 0.938 4 30
    9 B2u 827 826 0.999 4 31
    10 B3g 3283 3086 0.940 4 32
    11 B3g 1238 1217 0.983 4 33
    12 B3u 974 949 0.975 4 34
C2H2 Acetylene 1 Σg 3536 3374 0.954 5 35
    2 Σg 1962 1974 1.006 5 36
    3 Σu 3452 3289 0.953 5 37
    4 Πg 564 612 1.084 5 38
    5 Πu 750 730 0.973 5 39
CH3Cl Methyl chloride 1 A1 3114 2966 0.952 6 40
    2 A1 1393 1355 0.973 6 41
    3 A1 777 732 0.942 6 42
    4 E 3237 3042 0.940 6 43
    5 E 1488 1455 0.977 6 44
    6 E 1040 1015 0.976 6 45
HCN Hydrogen cyanide 1 Σ 3482 3312 0.951 7 46
    2 Σ 2010 2089 1.039 7 47
    3 Π 723 712 0.985 7 48
CS2 Carbon disulfide 1 Σg 675 658 0.975 8 49
    2 Σu 1623 1535 0.946 8 50
    3 Πu 397 397 1.001 8 51
C2H4O Ethylene oxide 1 A1 3153 3006 0.953 9 52
    2 A1 1553 1467 0.945 9 53
    3 A1 1317 1267 0.962 9 54
    4 A1 1157 1146 0.990 9 55
    5 A1 910 857 0.941 9 56
    6 A2 3245 3063 0.944 9 57
    7 A2 1178 1050 0.892 9 58
    8 A2 1046 1020 0.975 9 59
    9 B1 3260 3065 0.940 9 60
    10 B1 1171 1146 0.979 9 61
    11 B1 824 797 0.967 9 62
    12 B2 3143 3006 0.956 9 63
    13 B2 1507 1459 0.968 9 64
    14 B2 1146 1159 1.012 9 65
    15 B2 860 824 0.958 9 66
CO2 Carbon dioxide 1 Σg 1328 1333 1.004 10 67
    2 Σu 2437 2349 0.964 10 68
    3 Πu 648 667 1.030 10 69
CH2CCH2 allene 1 A1 3183 3015 0.947 11 70
    2 A1 1481 1443 0.974 11 71
    3 A1 1094 1073 0.980 11 72
    4 B1 886 865 0.977 11 73
    5 B2 3184 3007 0.944 11 74
    6 B2 2045 1957 0.957 11 75
    7 B2 1427 1398 0.980 11 76
    8 E 3285 3086 0.939 11 77
    9 E 1015 999 0.984 11 78
    10 E 846 841 0.994 11 79
    11 E 357 355 0.994 11 80
CO Carbon monoxide 1 Σ 2114 2170 1.027 12 81
H2CS Thioformaldehyde 1 A1 3112 2971 0.955 13 82
    2 A1 1496 1456 0.973 13 83
    3 A1 1100 1059 0.963 13 84
    4 B1 1020 990 0.970 13 85
    5 B2 3216 3025 0.940 13 86
    6 B2 1011 991 0.980 13 87
MgO magnesium oxide 1 Σ 1068 785 0.735 14 88
CN Cyano radical 1 Σ 2844 2069 0.727 15 89
CF2 Difluoromethylene 1 A1 1262 1225 0.971 16 90
    2 A1 671 667 0.994 16 91
    3 B2 1169 1114 0.953 16 92
OH Hydroxyl radical 1 Σ 3789 3738 0.986 17 93
CF Fluoromethylidyne 1 Σ 1324 1308 0.988 18 94
SO2 Sulfur dioxide 1 A1 1052 1151 1.095 19 95
    2 A1 485 518 1.067 19 96
    3 B2 1263 1362 1.078 19 97
LiCl lithium chloride 1 Σ 620 643 1.037 20 98
LiH Lithium Hydride 1 Σ 1407 1405 0.999 21 99
BF3 Borane, trifluoro- 1 A1' 868 888 1.023 22 100
    2 A2" 711 691 0.971 22 101
    3 E' 1467 1449 0.988 22 102
    4 E' 482 480 0.995 22 103
HCl Hydrogen chloride 1 Σ 3078 2991 0.972 23 104
NaCl Sodium Chloride 1 Σ 352 365 1.036 24 105
HF Hydrogen fluoride 1 Σ 4165 4138 0.994 25 106
NaF sodium fluoride 1 Σ 592 536 0.905 26 107
MgH2 magnesium dihydride 2 Σu 1644 1572 0.956 27 108
    3 Πu 451 440 0.976 27 109
H2O2 Hydrogen peroxide 1 A 3808 3599 0.945 28 110
    2 A 1442 1402 0.972 28 111
    3 A 921 877 0.953 28 112
    4 A 338 371 1.096 28 113
    5 B 3806 3608 0.948 28 114
    6 B 1306 1266 0.969 28 115
N2 Nitrogen diatomic 1 Σg 2172 2359 1.086 29 116
H2O Water 1 A1 3850 3657 0.950 30 117
    2 A1 1678 1595 0.951 30 118
    3 B2 3970 3756 0.946 30 119
F2 Fluorine diatomic 1 Σg 933 917 0.983 31 120
Cl2 Chlorine diatomic 1 Σg 552 560 1.014 32 121
H2S Hydrogen sulfide 1 A1 2790 2615 0.937 33 122
    2 A1 1216 1183 0.973 33 123
    3 B2 2814 2626 0.933 33 124
AlF3 Aluminum trifluoride 1 A1' 670 690 1.030 34 125
    2 A2" 294 297 1.010 34 126
    3 E' 943 935 0.991 34 127
    4 E' 235 263 1.117 34 128
AlH3 aluminum trihydride 1 A1' 1955 1900 0.972 35 129
    2 A2" 736 698 0.949 35 130
    3 E' 1959 1883 0.961 35 131
    4 E' 811 783 0.966 35 132
BeH2 beryllium dihydride 2 Σu 2274 2159 0.950 36 133
    3 Πu 738 698 0.945 36 134
LiF lithium fluoride 1 Σ 953 911 0.956 37 135
FNO Nitrosyl fluoride 1 A' 1876 1844 0.983 38 136
    2 A' 766 766 1.000 38 137
    3 A' 490 520 1.062 38 138
ClF Chlorine monofluoride 1 Σ 762 783 1.028 39 139
HOCl hypochlorous acid 1 A' 3783 3609 0.954 40 140
    2 A' 1246 1239 0.994 40 141
    3 A' 736 724 0.984 40 142
PH3 Phosphine 1 A1 2479 2323 0.937 41 143
    2 A1 1039 992 0.954 41 144
    3 E 2493 2328 0.934 41 145
    4 E 1164 1118 0.961 41 146
SiH4 Silane 1 A1 2282 2187 0.959 42 147
    2 E 1001 975 0.974 42 148
    3 T2 2291 2191 0.956 42 149
    4 T2 947 914 0.965 42 150
N2O Nitrous oxide 1 Σ 2259 2282 1.010 43 151
    2 Σ 1292 1298 1.005 43 152
    3 Π 577 596 1.033 43 153
SiO Silicon monoxide 1 Σ 1129 1242 1.100 44 154
C2 Carbon diatomic 1 Σg 1869 1855 0.992 45 155
P2 Phosphorus diatomic 1 Σg 711 781 1.099 46 156
P4 Phosphorus tetramer 1 A1 610 601 0.985 47 157
    2 E 354 361 1.018 47 158
    3 T2 453 467 1.031 47 159
BH3 boron trihydride 2 A2" 1174 1148 0.977 48 160
    3 E' 2738 2602 0.950 48 161
    4 E' 1231 1197 0.972 48 162
H2S2 Disulfane 1 A 2745 2556 0.931 49 163
    2 A 906 882 0.974 49 164
    3 A 528 515 0.974 49 165
    4 A 431 417 0.969 49 166
    5 B 2748 2559 0.931 49 167
    6 B 907 878 0.968 49 168
AlF Aluminum monofluoride 1 Σ 790 802 1.015 50 169
BeH beryllium monohydride 1 Σ 2090 2061 0.986 51 170
SiH Silylidyne 1 Σ 2081 2043 0.982 52 171
SO Sulfur monoxide 1 Σ 1075 1151 1.070 53 172
NF nitrogen fluoride 1 Σ 1174 1141 0.972 54 173
Li2 Lithium diatomic 1 Σg 339 351 1.038 55 174
S2 Sulfur diatomic 1 Σg 696 726 1.042 56 175
Na2 Sodium diatomic 1 Σg 155 159 1.029 57 176

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.

100
80
60
40
20
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