return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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-pCVTZ
Scale factor How many Source
Molecules Vibrations
0.966 ± 0.018 66 214 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1395 1360 0.974 1 1
Li2 Lithium diatomic 1 Σg 346 346 1.001 2 2
NaH sodium hydride 1 Σ 1144 1133 0.990 3 3
Na2 Sodium diatomic 1 Σg 153 158 1.034 4 4
BeH beryllium monohydride 1 Σ 2048 1987 0.970 5 5
C2 Carbon diatomic 1 Σg 1849 1827 0.989 6 6
SiH Silylidyne 1 Σ 2034 1971 0.969 7 7
CN Cyano radical 1 Σ 2117 2042 0.965 8 8
N2 Nitrogen diatomic 1 Σg 2347 2330 0.993 9 9
P2 Phosphorus diatomic 1 Σg 774 775 1.002 10 10
OH Hydroxyl radical 1 Σ 3733 3570 0.956 11 11
LiO lithium oxide 1 Σ 814 799 0.982 12 12
CO Carbon monoxide 1 Σ 2156 2143 0.994 13 13
NaO sodium monoxide 1 Σ 492     14 14
MgO magnesium oxide 1 Σ 798 775 0.972 15 15
SiO Silicon monoxide 1 Σ 1232 1230 0.998 16 16
HS Mercapto radical 1 Σ 2700 2599 0.962 17 17
SO Sulfur monoxide 1 Σ 1153 1138 0.987 18 18
S2 Sulfur diatomic 1 Σg 718 720 1.003 19 19
HF Hydrogen fluoride 1 Σ 4178 3961 0.948 20 20
LiF lithium fluoride 1 Σ 905 896 0.990 21 21
NF nitrogen fluoride 1 Σ 1153 1123 0.974 22 22
F2 Fluorine diatomic 1 Σg 924 894 0.968 23 23
NaF sodium fluoride 1 Σ 558 529 0.947 24 24
AlF Aluminum monofluoride 1 Σ 796 793 0.996 25 25
SF Monosulfur monofluoride 1 Σ 841 829 0.985 26 26
HCl Hydrogen chloride 1 Σ 3007 2886 0.960 27 27
LiCl lithium chloride 1 Σ 640 634 0.990 28 28
ClF Chlorine monofluoride 1 Σ 777 773 0.996 29 29
NaCl Sodium Chloride 1 Σ 355 361 1.016 30 30
Cl2 Chlorine diatomic 1 Σg 550 554 1.008 31 31
BeH2 beryllium dihydride 2 Σu 2243 2159 0.963 32 32
    3 Πu 717 698 0.974 32 33
MgH2 magnesium dihydride 2 Σu 1632 1572 0.963 33 34
    3 Πu 435 440 1.011 33 35
HCN Hydrogen cyanide 1 Σ 3434 3312 0.964 34 36
    2 Σ 2116 2089 0.987 34 37
    3 Π 721 712 0.987 34 38
H2O Water 1 A1 3835 3657 0.954 35 39
    2 A1 1669 1595 0.956 35 40
    3 B2 3937 3756 0.954 35 41
CO2 Carbon dioxide 1 Σg 1347 1333 0.990 36 42
    2 Σu 2392 2349 0.982 36 43
    3 Πu 665 667 1.003 36 44
N2O Nitrous oxide 1 Σ 2282 2224 0.975 37 45
    2 Σ 1300 1285 0.989 37 46
    3 Π 603 589 0.977 37 47
H2S Hydrogen sulfide 1 A1 2727 2615 0.959 38 48
    2 A1 1209 1183 0.978 38 49
    3 B2 2743 2626 0.958 38 50
SO2 Sulfur dioxide 1 A1 1168 1151 0.985 39 51
    2 A1 518 518 0.999 39 52
    3 B2 1388 1362 0.981 39 53
CS2 Carbon disulfide 1 Σg 668 658 0.985 40 54
    2 Σu 1558 1535 0.985 40 55
    3 Πu 400 397 0.991 40 56
CF2 Difluoromethylene 1 A1 1257 1225 0.974 41 57
    2 A1 674 667 0.990 41 58
    3 B2 1162 1114 0.959 41 59
FNO Nitrosyl fluoride 1 A' 1851 1844 0.996 42 60
    2 A' 806 766 0.951 42 61
    3 A' 551 520 0.944 42 62
HOCl hypochlorous acid 1 A' 3810 3609 0.947 43 63
    2 A' 1282 1239 0.966 43 64
    3 A' 733 724 0.988 43 65
BH3 boron trihydride 2 A2" 1159 1148 0.990 44 66
    3 E' 2695 2602 0.965 44 67
    4 E' 1222 1197 0.980 44 68
AlH3 aluminum trihydride 1 A1' 1942 1900 0.979 45 69
    2 A2" 715 698 0.976 45 70
    3 E' 1946 1883 0.967 45 71
    4 E' 793 783 0.987 45 72
C2H2 Acetylene 1 Σg 3500 3374 0.964 46 73
    2 Σg 2003 1974 0.985 46 74
    3 Σu 3410 3289 0.965 46 75
    4 Πg 581 612 1.054 46 76
    5 Πu 747 730 0.977 46 77
SiH3 Silyl radical 1 A1 2221 2136 0.962 47 78
    2 A1 776 728 0.938 47 79
    3 E 2256 2185 0.969 47 80
    4 E 942 922 0.979 47 81
PH3 Phosphine 1 A1 2418 2323 0.961 48 82
    2 A1 1023 992 0.970 48 83
    3 E 2427 2328 0.959 48 84
    4 E 1147 1118 0.975 48 85
P4 Phosphorus tetramer 1 A1 612 601 0.981 49 86
    2 E 369 361 0.978 49 87
    3 T2 463 467 1.007 49 88
H2CO Formaldehyde 1 A1 2927 2782 0.950 50 89
    2 A1 1781 1746 0.980 50 90
    3 A1 1543 1500 0.972 50 91
    4 B1 1192 1167 0.979 50 92
    5 B2 2994 2843 0.950 50 93
    6 B2 1274 1249 0.980 50 94
H2O2 Hydrogen peroxide 1 A 3803 3599 0.946 51 95
    2 A 1437 1402 0.976 51 96
    3 A 913 877 0.960 51 97
    4 A 363 371 1.022 51 98
    5 B 3802 3608 0.949 51 99
    6 B 1324 1266 0.956 51 100
H2CS Thioformaldehyde 1 A1 3085 2971 0.963 52 101
    2 A1 1500 1456 0.970 52 102
    3 A1 1069 1059 0.991 52 103
    4 B1 1007 990 0.983 52 104
    5 B2 3175 3025 0.953 52 105
    6 B2 1003 991 0.988 52 106
H2S2 Disulfane 1 A 2678 2556 0.954 53 107
    2 A 897 882 0.983 53 108
    3 A 519 515 0.992 53 109
    4 A 436 417 0.957 53 110
    5 B 2680 2559 0.955 53 111
    6 B 897 878 0.979 53 112
BF3 Borane, trifluoro- 1 A1' 900 888 0.986 54 113
    2 A2" 698 691 0.990 54 114
    3 E' 1492 1449 0.971 54 115
    4 E' 484 480 0.993 54 116
AlF3 Aluminum trifluoride 1 A1' 696 690 0.992 55 117
    2 A2" 301 297 0.988 55 118
    3 E' 964 935 0.970 55 119
    4 E' 244 263 1.077 55 120
ClF3 Chlorine trifluoride 1 A1 766 752 0.981 56 121
    2 A1 546 529 0.970 56 122
    3 A1 339 328 0.967 56 123
    4 B1 337 328 0.974 56 124
    5 B2 737 702 0.953 56 125
    6 B2 443 442 0.998 56 126
CH4 Methane 1 A1 3035 2917 0.961 57 127
    2 E 1570 1534 0.977 57 128
    3 T2 3155 3019 0.957 57 129
    4 T2 1344 1306 0.971 57 130
SiH4 Silane 1 A1 2252 2187 0.971 58 131
    2 E 985 975 0.990 58 132
    3 T2 2262 2191 0.969 58 133
    4 T2 932 914 0.981 58 134
CH3Cl Methyl chloride 1 A1 3078 2966 0.964 59 135
    2 A1 1386 1355 0.978 59 136
    3 A1 746 732 0.981 59 137
    4 E 3180 3042 0.956 59 138
    5 E 1494 1455 0.974 59 139
    6 E 1032 1015 0.984 59 140
C2H4 Ethylene 1 Ag 3158 3026 0.958 60 141
    2 Ag 1672 1623 0.971 60 142
    3 Ag 1369 1342 0.980 60 143
    4 Au 1048 1023 0.976 60 144
    5 B1u 3141 2989 0.951 60 145
    6 B1u 1478 1444 0.977 60 146
    7 B2g 943 940 0.997 60 147
    8 B2u 3249 3105 0.956 60 148
    9 B2u 822 826 1.005 60 149
    10 B3g 3223 3086 0.957 60 150
    11 B3g 1242 1217 0.980 60 151
    12 B3u 966 949 0.982 60 152
B2Cl4 Diboron tetrachloride 1 A1 1153 1122 0.973 61 153
    2 A1 407 401 0.986 61 154
    3 A1 173 176 1.018 61 155
    5 B2 738 728 0.986 61 156
    6 B2 292 289 0.989 61 157
    7 E 937 917 0.978 61 158
    8 E 500 512 1.023 61 159
    9 E 97 104 1.075 61 160
CH2CCH2 allene 1 A1 1082 3015 2.786 62 161
    8 E 1488 3086 2.074 62 162
    9 E 1018 999 0.982 62 163
    10 E 856 841 0.982 62 164
    11 E 350 355 1.015 62 165
C2H4O Ethylene oxide 1 A1 3116 3006 0.965 63 166
    2 A1 1549 1467 0.947 63 167
    3 A1 1300 1267 0.975 63 168
    4 A1 1159 1146 0.989 63 169
    5 A1 899 857 0.953 63 170
    6 A2 3196 3063 0.959 63 171
    7 A2 1175 1050 0.893 63 172
    8 A2 1051 1020 0.971 63 173
    9 B1 3211 3065 0.955 63 174
    10 B1 1174 1146 0.976 63 175
    11 B1 813 797 0.981 63 176
    12 B2 3108 3006 0.967 63 177
    13 B2 1511 1459 0.965 63 178
    14 B2 1157 1159 1.002 63 179
    15 B2 851 824 0.969 63 180
H2SO4 Sulfuric acid 1 A 3807 3563 0.936 64 181
    2 A 1250 1216 0.973 64 182
    3 A 1178 1136 0.965 64 183
    4 A 849 831 0.979 64 184
    5 A 552 548 0.994 64 185
    6 A 443 422 0.951 64 186
    7 A 381 379 0.993 64 187
    8 A 246 224 0.912 64 188
    9 B 3803 3567 0.938 64 189
    10 B 1506 1452 0.964 64 190
    11 B 1194 1157 0.969 64 191
    12 B 909 882 0.970 64 192
    13 B 562 558 0.993 64 193
    14 B 503 506 1.007 64 194
    15 B 332 288 0.867 64 195
C2H6 Ethane 1 A1g 3040 2954 0.972 65 196
    2 A1g 1427 1388 0.973 65 197
    3 A1g 1013 995 0.982 65 198
    4 A1u 306 289 0.943 65 199
    5 A2u 3039 2896 0.953 65 200
    6 A2u 1407 1379 0.980 65 201
    7 Eg 3099 2969 0.958 65 202
    8 Eg 1511 1468 0.971 65 203
    9 Eg 1225 1190 0.972 65 204
    10 Eu 3122 2985 0.956 65 205
    11 Eu 1513 1469 0.971 65 206
    12 Eu 820 822 1.002 65 207

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.

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