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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 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
H2CO Formaldehyde 1 A1 2927 2782 0.950 1 1
    2 A1 1781 1746 0.980 1 2
    3 A1 1543 1500 0.972 1 3
    4 B1 1192 1167 0.979 1 4
    5 B2 2994 2843 0.950 1 5
    6 B2 1274 1249 0.980 1 6
CH4 Methane 1 A1 3035 2917 0.961 2 7
    2 E 1570 1534 0.977 2 8
    3 T2 3155 3019 0.957 2 9
    4 T2 1344 1306 0.971 2 10
C2H6 Ethane 1 A1g 3040 2954 0.972 3 11
    2 A1g 1427 1388 0.973 3 12
    3 A1g 1013 995 0.982 3 13
    4 A1u 307 289 0.941 3 14
    5 A2u 3039 2896 0.953 3 15
    6 A2u 1407 1379 0.980 3 16
    7 Eg 3099 2969 0.958 3 17
    8 Eg 1511 1468 0.972 3 18
    9 Eg 1225 1190 0.972 3 19
    10 Eu 3122 2985 0.956 3 20
    11 Eu 1513 1469 0.971 3 21
    12 Eu 821 822 1.002 3 22
C2H4 Ethylene 1 Ag 3158 3026 0.958 4 23
    2 Ag 1672 1623 0.971 4 24
    3 Ag 1369 1342 0.980 4 25
    4 Au 1048 1023 0.976 4 26
    5 B1u 3141 2989 0.951 4 27
    6 B1u 1478 1444 0.977 4 28
    7 B2g 943 940 0.997 4 29
    8 B2u 3249 3105 0.956 4 30
    9 B2u 822 826 1.005 4 31
    10 B3g 3223 3086 0.957 4 32
    11 B3g 1242 1217 0.980 4 33
    12 B3u 966 949 0.982 4 34
C2H2 Acetylene 1 Σg 3500 3374 0.964 5 35
    2 Σg 2003 1974 0.985 5 36
    3 Σu 3410 3289 0.965 5 37
    4 Πg 581 612 1.054 5 38
    5 Πu 747 730 0.977 5 39
CH3Cl Methyl chloride 1 A1 3080 2966 0.963 6 40
    2 A1 1386 1355 0.978 6 41
    3 A1 746 732 0.981 6 42
    4 E 3182 3042 0.956 6 43
    5 E 1494 1455 0.974 6 44
    6 E 1032 1015 0.984 6 45
HCN Hydrogen cyanide 1 Σ 3434 3312 0.964 7 46
    2 Σ 2116 2089 0.987 7 47
    3 Π 721 712 0.987 7 48
CS2 Carbon disulfide 1 Σg 668 658 0.985 8 49
    2 Σu 1558 1535 0.985 8 50
    3 Πu 400 397 0.991 8 51
C2H4O Ethylene oxide 1 A1 3116 3006 0.965 9 52
    2 A1 1549 1467 0.947 9 53
    3 A1 1300 1267 0.975 9 54
    4 A1 1159 1146 0.989 9 55
    5 A1 899 857 0.953 9 56
    6 A2 3196 3063 0.959 9 57
    7 A2 1175 1050 0.893 9 58
    8 A2 1051 1020 0.971 9 59
    9 B1 3211 3065 0.955 9 60
    10 B1 1174 1146 0.976 9 61
    11 B1 813 797 0.981 9 62
    12 B2 3108 3006 0.967 9 63
    13 B2 1511 1459 0.965 9 64
    14 B2 1157 1159 1.002 9 65
    15 B2 851 824 0.969 9 66
CO2 Carbon dioxide 1 Σg 1347 1333 0.990 10 67
    2 Σu 2392 2349 0.982 10 68
    3 Πu 665 667 1.003 10 69
CH2CCH2 allene 1 A1 3143 3015 0.959 11 70
    2 A1 1488 1443 0.970 11 71
    3 A1 1082 1073 0.992 11 72
    4 B1 871 865 0.994 11 73
    5 B2 3141 3007 0.957 11 74
    6 B2 2012 1957 0.973 11 75
    7 B2 1438 1398 0.972 11 76
    8 E 3228 3086 0.956 11 77
    9 E 1018 999 0.982 11 78
    10 E 856 841 0.982 11 79
    11 E 350 355 1.015 11 80
CO Carbon monoxide 1 Σ 2156 2170 1.007 12 81
H2CS Thioformaldehyde 1 A1 3085 2971 0.963 13 82
    2 A1 1500 1456 0.970 13 83
    3 A1 1069 1059 0.991 13 84
    4 B1 1007 990 0.983 13 85
    5 B2 3175 3025 0.953 13 86
    6 B2 1003 991 0.988 13 87
MgO magnesium oxide 1 Σ 798 785 0.985 14 88
CN Cyano radical 1 Σ 2117 2069 0.977 15 89
CF2 Difluoromethylene 1 A1 1257 1225 0.974 16 90
    2 A1 673 667 0.990 16 91
    3 B2 1162 1114 0.959 16 92
HO2 Hydroperoxy radical 1 A' 3668 3436 0.937 17 93
OH Hydroxyl radical 1 Σ 3733 3738 1.001 18 94
SO2 Sulfur dioxide 1 A1 1168 1151 0.985 19 95
    2 A1 518 518 0.999 19 96
    3 B2 1388 1362 0.981 19 97
LiCl lithium chloride 1 Σ 640 643 1.004 20 98
LiH Lithium Hydride 1 Σ 1395 1405 1.007 21 99
BF3 Borane, trifluoro- 1 A1' 900 888 0.986 22 100
    2 A2" 698 691 0.990 22 101
    3 E' 1492 1449 0.971 22 102
    4 E' 484 480 0.993 22 103
NaH sodium hydride 1 Σ 1144 1172 1.024 23 104
HCl Hydrogen chloride 1 Σ 3007 2991 0.995 24 105
NaCl Sodium Chloride 1 Σ 355 365 1.026 25 106
HF Hydrogen fluoride 1 Σ 4178 4138 0.991 26 107
H2SO4 Sulfuric acid 1 A 3807 3563 0.936 27 108
    2 A 1250 1216 0.973 27 109
    3 A 1178 1136 0.965 27 110
    4 A 849 831 0.979 27 111
    5 A 552 548 0.994 27 112
    6 A 443 422 0.951 27 113
    7 A 381 379 0.993 27 114
    8 A 246 224 0.912 27 115
    9 B 3803 3567 0.938 27 116
    10 B 1506 1452 0.964 27 117
    11 B 1194 1157 0.969 27 118
    12 B 909 882 0.970 27 119
    13 B 562 558 0.993 27 120
    14 B 503 506 1.007 27 121
    15 B 332 288 0.867 27 122
NaF sodium fluoride 1 Σ 558 536 0.960 28 123
MgH2 magnesium dihydride 2 Σu 1632 1572 0.963 29 124
    3 Πu 435 440 1.011 29 125
H2O2 Hydrogen peroxide 1 A 3803 3599 0.946 30 126
    2 A 1437 1402 0.976 30 127
    3 A 913 877 0.960 30 128
    4 A 363 371 1.022 30 129
    5 B 3802 3608 0.949 30 130
    6 B 1324 1266 0.956 30 131
N2 Nitrogen diatomic 1 Σg 2346 2359 1.005 31 132
H2O Water 1 A1 3836 3657 0.953 32 133
    2 A1 1668 1595 0.956 32 134
    3 B2 3939 3756 0.954 32 135
F2 Fluorine diatomic 1 Σg 923 917 0.993 33 136
Cl2 Chlorine diatomic 1 Σg 550 560 1.018 34 137
H2S Hydrogen sulfide 1 A1 2726 2615 0.959 35 138
    2 A1 1209 1183 0.978 35 139
    3 B2 2742 2626 0.958 35 140
AlF3 Aluminum trifluoride 1 A1' 696 690 0.992 36 141
    2 A2" 301 297 0.988 36 142
    3 E' 964 935 0.970 36 143
    4 E' 244 263 1.077 36 144
AlH3 aluminum trihydride 1 A1' 1942 1900 0.979 37 145
    2 A2" 715 698 0.976 37 146
    3 E' 1946 1883 0.967 37 147
    4 E' 793 783 0.987 37 148
BeH2 beryllium dihydride 2 Σu 2243 2159 0.963 38 149
    3 Πu 717 698 0.974 38 150
LiF lithium fluoride 1 Σ 905 911 1.006 39 151
FNO Nitrosyl fluoride 1 A' 1850 1844 0.997 40 152
    2 A' 804 766 0.952 40 153
    3 A' 550 520 0.946 40 154
ClF Chlorine monofluoride 1 Σ 777 783 1.009 41 155
ClF3 Chlorine trifluoride 1 A1 766 752 0.981 42 156
    2 A1 546 529 0.970 42 157
    3 A1 339 328 0.967 42 158
    4 B1 337 328 0.974 42 159
    5 B2 737 702 0.953 42 160
    6 B2 443 442 0.998 42 161
HOCl hypochlorous acid 1 A' 3810 3609 0.947 43 162
    2 A' 1282 1239 0.966 43 163
    3 A' 733 724 0.988 43 164
PH3 Phosphine 1 A1 2418 2323 0.961 44 165
    2 A1 1023 992 0.970 44 166
    3 E 2427 2328 0.959 44 167
    4 E 1147 1118 0.975 44 168
SiH4 Silane 1 A1 2252 2187 0.971 45 169
    2 E 985 975 0.990 45 170
    3 T2 2262 2191 0.969 45 171
    4 T2 932 914 0.981 45 172
N2O Nitrous oxide 1 Σ 2282 2282 1.000 46 173
    2 Σ 1300 1298 0.999 46 174
    3 Π 603 596 0.989 46 175
SiO Silicon monoxide 1 Σ 1232 1242 1.008 47 176
C2 Carbon diatomic 1 Σg 1849 1855 1.004 48 177
LiO lithium oxide 1 Σ 814 815 1.001 49 178
P2 Phosphorus diatomic 1 Σg 774 781 1.009 50 179
P4 Phosphorus tetramer 1 A1 612 601 0.981 51 180
    2 E 369 361 0.978 51 181
    3 T2 463 467 1.007 51 182
NaO sodium monoxide 1 Σ 492 492 1.000 52 183
BH3 boron trihydride 2 A2" 1159 1148 0.990 53 184
    3 E' 2695 2602 0.965 53 185
    4 E' 1222 1197 0.980 53 186
H2S2 Disulfane 1 A 2678 2556 0.954 54 187
    2 A 897 882 0.983 54 188
    3 A 519 515 0.992 54 189
    4 A 436 417 0.957 54 190
    5 B 2680 2559 0.955 54 191
    6 B 897 878 0.979 54 192
AlF Aluminum monofluoride 1 Σ 796 802 1.008 55 193
BeH beryllium monohydride 1 Σ 2048 2061 1.007 56 194
B2Cl4 Diboron tetrachloride 1 A1 1153 1122 0.973 57 195
    2 A1 407 401 0.986 57 196
    3 A1 173 176 1.018 57 197
    5 B2 738 728 0.986 57 198
    6 B2 292 289 0.989 57 199
    7 E 937 917 0.978 57 200
    8 E 500 512 1.023 57 201
    9 E 97 104 1.075 57 202
SiH3 Silyl radical 1 A1 2221 2136 0.962 58 203
    2 A1 776 728 0.938 58 204
    3 E 2256 2185 0.969 58 205
    4 E 942 922 0.979 58 206
SiH Silylidyne 1 Σ 2036 2043 1.003 59 207
SO Sulfur monoxide 1 Σ 1153 1151 0.998 60 208
HS Mercapto radical 1 Σ 2700 2696 0.998 61 209
NF nitrogen fluoride 1 Σ 1153 1141 0.990 62 210
Li2 Lithium diatomic 1 Σg 346 351 1.016 63 211
SF Monosulfur monofluoride 1 Σ 841 838 0.996 64 212
S2 Sulfur diatomic 1 Σg 718 726 1.011 65 213
Na2 Sodium diatomic 1 Σg 153 159 1.043 66 214

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.

120
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