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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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-pCVTZ

Scale factor How many Source
Molecules Vibrations
0.953 ± 0.035 66 214 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2969 2782 0.937 1 1
    2 A1 1773 1746 0.985 1 2
    3 A1 1553 1500 0.966 1 3
    4 B1 1208 1167 0.966 1 4
    5 B2 3041 2843 0.935 1 5
    6 B2 1280 1249 0.976 1 6
CH4 Methane 1 A1 3077 2917 0.948 2 7
    2 E 1586 1534 0.967 2 8
    3 T2 3213 3019 0.940 2 9
    4 T2 1350 1306 0.967 2 10
C2H6 Ethane 1 A1g 3081 2954 0.959 3 11
    2 A1g 1430 1388 0.970 3 12
    3 A1g 1028 995 0.967 3 13
    4 A1u 315 289 0.916 3 14
    5 A2u 3083 2896 0.939 3 15
    6 A2u 1411 1379 0.977 3 16
    7 Eg 3156 2969 0.941 3 17
    8 Eg 1523 1468 0.964 3 18
    9 Eg 1230 1190 0.968 3 19
    10 Eu 3178 2985 0.939 3 20
    11 Eu 1523 1469 0.964 3 21
    12 Eu 827 822 0.994 3 22
C2H4 Ethylene 1 Ag 3196 3026 0.947 4 23
    2 Ag 1685 1623 0.963 4 24
    3 Ag 1385 1342 0.969 4 25
    4 Au 1077 1023 0.950 4 26
    5 B1u 3180 2989 0.940 4 27
    6 B1u 1485 1444 0.972 4 28
    7 B2g 960 940 0.979 4 29
    8 B2u 3295 3105 0.942 4 30
    9 B2u 828 826 0.997 4 31
    10 B3g 3269 3086 0.944 4 32
    11 B3g 1247 1217 0.976 4 33
    12 B3u 983 949 0.966 4 34
C2H2 Acetylene 1 Σg 3531 3374 0.956 5 35
    2 Σg 1978 1974 0.998 5 36
    3 Σu 3446 3289 0.955 5 37
    4 Πg 590 612 1.036 5 38
    5 Πu 753 730 0.970 5 39
CH3Cl Methyl chloride 1 A1 3114 2966 0.952 6 40
    2 A1 1397 1355 0.970 6 41
    3 A1 772 732 0.949 6 42
    4 E 3225 3042 0.943 6 43
    5 E 1506 1455 0.966 6 44
    6 E 1044 1015 0.972 6 45
HCN Hydrogen cyanide 1 Σ 3466 3312 0.956 7 46
    2 Σ 2031 2089 1.028 7 47
    3 Π 724 712 0.983 7 48
CS2 Carbon disulfide 1 Σg 679 658 0.970 8 49
    2 Σu 1627 1535 0.944 8 50
    3 Πu 405 397 0.981 8 51
C2H4O Ethylene oxide 1 A1 3157 3006 0.952 9 52
    2 A1 1556 1467 0.943 9 53
    3 A1 1313 1267 0.965 9 54
    4 A1 1156 1146 0.991 9 55
    5 A1 909 857 0.943 9 56
    6 A2 3247 3063 0.943 9 57
    7 A2 1184 1050 0.887 9 58
    8 A2 1058 1020 0.964 9 59
    9 B1 3261 3065 0.940 9 60
    10 B1 1179 1146 0.972 9 61
    11 B1 825 797 0.966 9 62
    12 B2 3150 3006 0.954 9 63
    13 B2 1522 1459 0.959 9 64
    14 B2 1160 1159 0.999 9 65
    15 B2 858 824 0.960 9 66
CO2 Carbon dioxide 1 Σg 1332 1333 1.000 10 67
    2 Σu 2421 2349 0.970 10 68
    3 Πu 660 667 1.010 10 69
CH2CCH2 allene 1 A1 3178 3015 0.949 11 70
    2 A1 1489 1443 0.969 11 71
    3 A1 1097 1073 0.978 11 72
    4 B1 896 865 0.965 11 73
    5 B2 3178 3007 0.946 11 74
    6 B2 2039 1957 0.960 11 75
    7 B2 1437 1398 0.973 11 76
    8 E 3270 3086 0.944 11 77
    9 E 1018 999 0.982 11 78
    10 E 862 841 0.976 11 79
    11 E 362 355 0.980 11 80
CO Carbon monoxide 1 Σ 2124 2170 1.022 12 81
H2CS Thioformaldehyde 1 A1 3110 2971 0.955 13 82
    2 A1 1507 1456 0.966 13 83
    3 A1 1103 1059 0.960 13 84
    4 B1 1026 990 0.965 13 85
    5 B2 3205 3025 0.944 13 86
    6 B2 1015 991 0.977 13 87
MgO magnesium oxide 1 Σ 1031 785 0.762 14 88
CN Cyano radical 1 Σ 2897 2069 0.714 15 89
CF2 Difluoromethylene 1 A1 1271 1225 0.964 16 90
    2 A1 681 667 0.979 16 91
    3 B2 1165 1114 0.957 16 92
HO2 Hydroperoxy radical 1 A' 3689 3436 0.931 17 93
    2 A' 1458 1392 0.955 17 94
    3 A' 1233 1098 0.890 17 95
OH Hydroxyl radical 1 Σ 3813 3738 0.980 18 96
SO2 Sulfur dioxide 1 A1 1134 1151 1.016 19 97
    2 A1 506 518 1.022 19 98
    3 B2 1363 1362 0.999 19 99
LiCl lithium chloride 1 Σ 640 643 1.005 20 100
LiH Lithium Hydride 1 Σ 1424 1405 0.987 21 101
BF3 Borane, trifluoro- 1 A1' 896 888 0.991 22 102
    2 A2" 696 691 0.992 22 103
    3 E' 1483 1449 0.977 22 104
    4 E' 482 480 0.996 22 105
NaH sodium hydride 1 Σ 1176 1172 0.996 23 106
HCl Hydrogen chloride 1 Σ 3061 2991 0.977 24 107
NaCl Sodium Chloride 1 Σ 355 365 1.026 25 108
HF Hydrogen fluoride 1 Σ 4173 4138 0.992 26 109
H2SO4 Sulfuric acid 1 A 3799 3563 0.938 27 110
    2 A 1260 1216 0.965 27 111
    3 A 1163 1136 0.977 27 112
    4 A 847 831 0.981 27 113
    5 A 551 548 0.994 27 114
    6 A 448 422 0.942 27 115
    7 A 384 379 0.987 27 116
    8 A 252 224 0.889 27 117
    9 B 3794 3567 0.940 27 118
    10 B 1518 1452 0.957 27 119
    11 B 1180 1157 0.980 27 120
    12 B 902 882 0.978 27 121
    13 B 562 558 0.993 27 122
    14 B 503 506 1.005 27 123
    15 B 338 288 0.851 27 124
NaF sodium fluoride 1 Σ 554 536 0.968 28 125
MgH2 magnesium dihydride 2 Σu 1664 1572 0.945 29 126
    3 Πu 443 440 0.992 29 127
H2O2 Hydrogen peroxide 1 A 3814 3599 0.944 30 128
    2 A 1438 1402 0.975 30 129
    3 A 945 877 0.928 30 130
    4 A 373 371 0.996 30 131
    5 B 3813 3608 0.946 30 132
    6 B 1328 1266 0.953 30 133
N2 Nitrogen diatomic 1 Σg 2197 2359 1.074 31 134
H2O Water 1 A1 3851 3657 0.950 32 135
    2 A1 1651 1595 0.966 32 136
    3 B2 3970 3756 0.946 32 137
F2 Fluorine diatomic 1 Σg 1020 917 0.899 33 138
Cl2 Chlorine diatomic 1 Σg 581 560 0.963 34 139
H2S Hydrogen sulfide 1 A1 2786 2615 0.939 35 140
    2 A1 1216 1183 0.973 35 141
    3 B2 2805 2626 0.936 35 142
AlF3 Aluminum trifluoride 1 A1' 689 690 1.001 36 143
    2 A2" 300 297 0.990 36 144
    3 E' 956 935 0.978 36 145
    4 E' 243 263 1.080 36 146
AlH3 aluminum trihydride 1 A1' 1984 1900 0.958 37 147
    2 A2" 730 698 0.956 37 148
    3 E' 1984 1883 0.949 37 149
    4 E' 810 783 0.968 37 150
BeH2 beryllium dihydride 2 Σu 2277 2159 0.948 38 151
    3 Πu 725 698 0.963 38 152
LiF lithium fluoride 1 Σ 899 911 1.013 39 153
FNO Nitrosyl fluoride 1 A' 1868 1844 0.987 40 154
    2 A' 771 766 0.994 40 155
    3 A' 506 520 1.027 40 156
ClF Chlorine monofluoride 1 Σ 807 783 0.970 41 157
ClF3 Chlorine trifluoride 1 A1 790 752 0.952 42 158
    2 A1 550 529 0.962 42 159
    3 A1 337 328 0.973 42 160
    4 B1 341 328 0.962 42 161
    5 B2 758 702 0.926 42 162
    6 B2 446 442 0.991 42 163
HOCl hypochlorous acid 1 A' 3802 3609 0.949 43 164
    2 A' 1280 1239 0.967 43 165
    3 A' 771 724 0.939 43 166
PH3 Phosphine 1 A1 2481 2323 0.936 44 167
    2 A1 1025 992 0.968 44 168
    3 E 2493 2328 0.934 44 169
    4 E 1166 1118 0.959 44 170
SiH4 Silane 1 A1 2299 2187 0.951 45 171
    2 E 1006 975 0.969 45 172
    3 T2 2305 2191 0.950 45 173
    4 T2 953 914 0.959 45 174
N2O Nitrous oxide 1 Σ 2240 2282 1.019 46 175
    2 Σ 1296 1298 1.002 46 176
    3 Π 596 596 1.001 46 177
SiO Silicon monoxide 1 Σ 1200 1242 1.034 47 178
C2 Carbon diatomic 1 Σg 1882 1855 0.986 48 179
LiO lithium oxide 1 Σ 815 815 1.000 49 180
P2 Phosphorus diatomic 1 Σg 732 781 1.066 50 181
NaO sodium monoxide 1 Σ 494 492 0.996 51 182
BH3 boron trihydride 2 A2" 1175 1148 0.976 52 183
    3 E' 2745 2602 0.948 52 184
    4 E' 1241 1197 0.964 52 185
H2S2 Disulfane 1 A 2736 2556 0.934 53 186
    2 A 912 882 0.967 53 187
    3 A 540 515 0.953 53 188
    4 A 452 417 0.923 53 189
    5 B 2739 2559 0.934 53 190
    6 B 910 878 0.964 53 191
AlF Aluminum monofluoride 1 Σ 790 802 1.015 54 192
BeH beryllium monohydride 1 Σ 2108 2061 0.978 55 193
B2Cl4 Diboron tetrachloride 1 A1 1164 1122 0.964 56 194
    2 A1 412 401 0.973 56 195
    3 A1 174 176 1.013 56 196
    5 B2 749 728 0.973 56 197
    6 B2 295 289 0.981 56 198
    7 E 950 917 0.965 56 199
    8 E 503 512 1.017 56 200
    9 E 95 104 1.098 56 201
SiH3 Silyl radical 1 A1 2271 2136 0.941 57 202
    2 A1 804 728 0.905 57 203
    3 E 2304 2185 0.949 57 204
    4 E 965 922 0.956 57 205
SiH Silylidyne 1 Σ 2095 2043 0.975 58 206
SO Sulfur monoxide 1 Σ 1148 1151 1.002 59 207
HS Mercapto radical 1 Σ 2770 2696 0.974 60 208
NF nitrogen fluoride 1 Σ 1185 1141 0.963 61 209
Li2 Lithium diatomic 1 Σg 343 351 1.026 62 210
SF Monosulfur monofluoride 1 Σ 857 838 0.978 63 211
S2 Sulfur diatomic 1 Σg 719 726 1.009 64 212
Na2 Sodium diatomic 1 Σg 156 159 1.017 65 213

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.

140
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