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 CCSD(T)/cc-pCVDZ
Scale factor How many Source
Molecules Vibrations
0.971 ± 0.025 57 182 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1380 1405 1.018 1 1
Li2 Lithium diatomic 1 Σg 345 351 1.020 2 2
Na2 Sodium diatomic 1 Σg 151 159 1.053 3 3
BeH beryllium monohydride 1 Σ 2033 2061 1.014 4 4
C2 Carbon diatomic 1 Σg 1824 1855 1.017 5 5
SiH Silylidyne 1 Σ 2020 2043 1.011 6 6
CN Cyano radical 1 Σ 2089 2069 0.990 7 7
N2 Nitrogen diatomic 1 Σg 2338 2359 1.009 8 8
P2 Phosphorus diatomic 1 Σg 756 781 1.033 9 9
OH Hydroxyl radical 1 Σ 3701 3738 1.010 10 10
CO Carbon monoxide 1 Σ 2144 2170 1.012 11 11
MgO magnesium oxide 1 Σ 743 785 1.057 12 12
SiO Silicon monoxide 1 Σ 1152 1242 1.078 13 13
SO Sulfur monoxide 1 Σ 1080 1151 1.066 14 14
S2 Sulfur diatomic 1 Σg 701 726 1.035 15 15
HF Hydrogen fluoride 1 Σ 4153 4138 0.996 16 16
LiF lithium fluoride 1 Σ 953 911 0.955 17 17
NF nitrogen fluoride 1 Σ 1120 1141 1.019 18 18
F2 Fluorine diatomic 1 Σg 783 917 1.171 19 19
NaF sodium fluoride 1 Σ 591 536 0.906 20 20
AlF Aluminum monofluoride 1 Σ 787 802 1.020 21 21
HCl Hydrogen chloride 1 Σ 3021 2991 0.990 22 22
LiCl lithium chloride 1 Σ 619 643 1.039 23 23
ClF Chlorine monofluoride 1 Σ 711 783 1.102 24 24
NaCl Sodium Chloride 1 Σ 351 365 1.039 25 25
Cl2 Chlorine diatomic 1 Σg 511 560 1.094 26 26
BeH2 beryllium dihydride 2 Σu 2247 2159 0.961 27 27
    3 Πu 724 698 0.964 27 28
MgH2 magnesium dihydride 2 Σu 1614 1572 0.974 28 29
    3 Πu 438 440 1.003 28 30
HCN Hydrogen cyanide 1 Σ 3443 3312 0.962 29 31
    2 Σ 2096 2089 0.997 29 32
    3 Π 708 712 1.006 29 33
H2O Water 1 A1 3821 3657 0.957 30 34
    2 A1 1690 1595 0.944 30 35
    3 B2 3927 3756 0.956 30 36
CO2 Carbon dioxide 1 Σg 1338 1333 0.996 31 37
    2 Σu 2397 2349 0.980 31 38
    3 Πu 651 667 1.025 31 39
N2O Nitrous oxide 1 Σ 2283 2282 0.999 32 40
    2 Σ 1307 1298 0.993 32 41
    3 Π 580 596 1.028 32 42
H2S Hydrogen sulfide 1 A1 2729 2615 0.958 33 43
    2 A1 1208 1183 0.979 33 44
    3 B2 2751 2626 0.955 33 45
SO2 Sulfur dioxide 1 A1 1073 1151 1.073 34 46
    2 A1 494 518 1.048 34 47
    3 B2 1266 1362 1.075 34 48
CS2 Carbon disulfide 1 Σg 663 658 0.993 35 49
    2 Σu 1547 1535 0.992 35 50
    3 Πu 391 397 1.016 35 51
FNO Nitrosyl fluoride 1 A' 1872 1844 0.985 36 52
    2 A' 787 766 0.974 36 53
    3 A' 519 520 1.002 36 54
HOCl hypochlorous acid 1 A' 3775 3609 0.956 37 55
    2 A' 1240 1239 0.999 37 56
    3 A' 677 724 1.070 37 57
BH3 boron trihydride 2 A2" 1158 1148 0.991 38 58
    3 E' 2694 2602 0.966 38 59
    4 E' 1215 1197 0.985 38 60
AlH3 aluminum trihydride 1 A1' 1916 1900 0.992 39 61
    2 A2" 720 698 0.969 39 62
    3 E' 1926 1883 0.977 39 63
    4 E' 791 783 0.991 39 64
C2H2 Acetylene 1 Σg 3497 3374 0.965 40 65
    2 Σg 1983 1974 0.996 40 66
    3 Σu 3406 3289 0.966 40 67
    4 Πg 535 612 1.145 40 68
    5 Πu 736 730 0.992 40 69
PH3 Phosphine 1 A1 2413 2323 0.963 41 70
    2 A1 1035 992 0.958 41 71
    3 E 2425 2328 0.960 41 72
    4 E 1144 1118 0.977 41 73
P4 Phosphorus tetramer 1 A1 594 601 1.010 42 74
    2 E 353 361 1.023 42 75
    3 T2 446 467 1.047 42 76
H2CO Formaldehyde 1 A1 2921 2782 0.952 43 77
    2 A1 1786 1746 0.977 43 78
    3 A1 1536 1500 0.977 43 79
    4 B1 1177 1167 0.991 43 80
    5 B2 2984 2843 0.953 43 81
    6 B2 1267 1249 0.986 43 82
H2O2 Hydrogen peroxide 1 A 3784 3599 0.951 44 83
    2 A 1432 1402 0.979 44 84
    3 A 862 877 1.017 44 85
    4 A 329 371 1.128 44 86
    5 B 3782 3608 0.954 44 87
    6 B 1295 1266 0.977 44 88
H2CS Thioformaldehyde 1 A1 3083 2971 0.964 45 89
    2 A1 1490 1456 0.977 45 90
    3 A1 1065 1059 0.994 45 91
    4 B1 995 990 0.995 45 92
    5 B2 3182 3025 0.951 45 93
    6 B2 999 991 0.992 45 94
H2S2 Disulfane 1 A 2679 2556 0.954 46 95
    2 A 890 882 0.991 46 96
    3 A 502 515 1.025 46 97
    4 A 419 417 0.997 46 98
    5 B 2682 2559 0.954 46 99
    6 B 893 878 0.983 46 100
BF3 Borane, trifluoro- 1 A1' 867 888 1.025 47 101
    2 A2" 712 691 0.971 47 102
    3 E' 1468 1449 0.987 47 103
    4 E' 483 480 0.995 47 104
AlF3 Aluminum trifluoride 1 A1' 669 690 1.031 48 105
    2 A2" 293 297 1.014 48 106
    3 E' 943 935 0.992 48 107
    4 E' 235 263 1.120 48 108
BCl3 Borane, trichloro- 1 A1' 480 471 0.981 49 109
    2 A2" 462 460 0.995 49 110
    3 E' 994 956 0.962 49 111
    4 E' 258 243 0.941 49 112
CH4 Methane 1 A1 3037 2917 0.960 50 113
    2 E 1552 1534 0.989 50 114
    3 T2 3173 3019 0.951 50 115
    4 T2 1335 1306 0.978 50 116
SiH4 Silane 1 A1 2241 2187 0.976 51 117
    2 E 979 975 0.996 51 118
    3 T2 2252 2191 0.973 51 119
    4 T2 927 914 0.987 51 120
CH3Cl Methyl chloride 1 A1 3078 2966 0.964 52 121
    2 A1 1379 1355 0.982 52 122
    3 A1 745 732 0.982 52 123
    4 E 3191 3042 0.953 52 124
    5 E 1478 1455 0.984 52 125
    6 E 1026 1015 0.990 52 126
C2H4 Ethylene 1 Ag 3161 3026 0.958 53 127
    2 Ag 1670 1623 0.972 53 128
    3 Ag 1358 1342 0.989 53 129
    4 Au 1032 1023 0.991 53 130
    5 B1u 3142 2989 0.951 53 131
    6 B1u 1461 1444 0.988 53 132
    7 B2g 910 940 1.032 53 133
    8 B2u 3257 3105 0.953 53 134
    9 B2u 819 826 1.008 53 135
    10 B3g 3232 3086 0.955 53 136
    11 B3g 1230 1217 0.990 53 137
    12 B3u 951 949 0.999 53 138
CH2CCH2 allene 1 A1 3145 3015 0.959 54 139
    2 A1 1478 1443 0.976 54 140
    3 A1 1075 1073 0.998 54 141
    4 B1 855 865 1.012 54 142
    5 B2 3144 3007 0.956 54 143
    6 B2 2010 1957 0.974 54 144
    7 B2 1426 1398 0.980 54 145
    8 E 3239 3086 0.953 54 146
    9 E 1013 999 0.986 54 147
    10 E 833 841 1.010 54 148
    11 E 340 355 1.046 54 149
C2H4O Ethylene oxide 1 A1 3112 3006 0.966 55 150
    2 A1 1544 1467 0.950 55 151
    3 A1 1298 1267 0.976 55 152
    4 A1 1154 1146 0.993 55 153
    5 A1 896 857 0.957 55 154
    6 A2 3194 3063 0.959 55 155
    7 A2 1167 1050 0.900 55 156
    8 A2 1037 1020 0.983 55 157
    9 B1 3209 3065 0.955 55 158
    10 B1 1163 1146 0.985 55 159
    11 B1 813 797 0.981 55 160
    12 B2 3102 3006 0.969 55 161
    13 B2 1497 1459 0.974 55 162
    14 B2 1138 1159 1.018 55 163
    15 B2 846 824 0.974 55 164
C2H6 Ethane 1 A1g 3045 2954 0.970 56 165
    2 A1g 1427 1388 0.973 56 166
    3 A1g 1024 995 0.972 56 167
    4 A1u 325 289 0.888 56 168
    5 A2u 3040 2896 0.953 56 169
    6 A2u 1395 1379 0.989 56 170
    7 Eg 3113 2969 0.954 56 171
    8 Eg 1494 1468 0.983 56 172
    9 Eg 1218 1190 0.977 56 173
    10 Eu 3135 2985 0.952 56 174
    11 Eu 1497 1469 0.981 56 175
    12 Eu 817 822 1.006 56 176

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