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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/aug-cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.970 ± 0.026 78 248 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4402 4401 1.000 1 1
LiH Lithium Hydride 1 Σ 1386 1405 1.014 2 2
Li2 Lithium diatomic 1 Σg 345 351 1.019 3 3
NaH sodium hydride 1 Σ 1129 1172 1.038 4 4
Na2 Sodium diatomic 1 Σg 152 159 1.047 5 5
BeH beryllium monohydride 1 Σ 2037 2061 1.012 6 6
BH Boron monohydride 1 Σ 2349 2367 1.008 7 7
CH Methylidyne 1 sg 2844 2861 1.006 8 8
    1 Σ 3102 3145 1.014 8 9
C2 Carbon diatomic 1 Σg 1841 1855 1.008 9 10
SiH Silylidyne 1 Σ 2028 2043 1.007 10 11
NH Imidogen 1 Σ 3317 3314 0.999 11 12
CN Cyano radical 1 Σ 2110 2069 0.980 12 13
N2 Nitrogen diatomic 1 Σg 2340 2359 1.008 13 14
PH phosphorus monohydride 1 Σ 2372 2415 1.018 14 15
P2 Phosphorus diatomic 1 Σg 768 781 1.016 15 16
OH Hydroxyl radical 1 Σ 3713 3738 1.007 16 17
LiO lithium oxide 1 Σ 792 815 1.029 17 18
BeO beryllium oxide 1 Σ 1451 1457 1.004 18 19
CO Carbon monoxide 1 Σ 2144 2170 1.012 19 20
NaO sodium monoxide 1 Σ 472 492 1.042 20 21
HS Mercapto radical 1 Σ 2691 2696 1.002 21 22
BeS beryllium sulfide 1 Σ 976 998 1.022 22 23
SO Sulfur monoxide 1 Σ 1136 1151 1.013 23 24
    1 Σ 1078 1069 0.991 23 25
MgS magnesium sulfide 1 Σ 518 529 1.021 24 26
SiS silicon monosulfide 1 Σ 734 750 1.021 25 27
S2 Sulfur diatomic 1 Σg 709 726 1.023 26 28
HF Hydrogen fluoride 1 Σ 4128 4138 1.003 27 29
LiF lithium fluoride 1 Σ 885 911 1.029 28 30
BeF Beryllium monofluoride 1 Σ 1242 1247 1.004 29 31
NF nitrogen fluoride 1 Σ 1131 1141 1.009 30 32
F2 Fluorine diatomic 1 Σg 916 917 1.001 31 33
NaF sodium fluoride 1 Σ 532 536 1.007 32 34
SiF silicon monofluoride 1 Σ 834 857 1.027 33 35
SF Monosulfur monofluoride 1 Σ 827 838 1.013 34 36
HCl Hydrogen chloride 1 Σ 2992 2991 1.000 35 37
LiCl lithium chloride 1 Σ 628 643 1.024 36 38
BeCl beryllium monochloride 1 Σ 833 847 1.016 37 39
BCl boron monochloride 1 Σ 829 840 1.013 38 40
ClF Chlorine monofluoride 1 Σ 772 783 1.014 39 41
NaCl Sodium Chloride 1 Σ 347 365 1.052 40 42
AlCl Aluminum monochloride 1 Σ 473 482 1.019 41 43
SCl sulfur monochloride 1 Σ 562 577 1.027 42 44
Cl2 Chlorine diatomic 1 Σg 542 560 1.033 43 45
BeH2 beryllium dihydride 2 Σu 2231 2159 0.968 44 46
    3 Πu 709 698 0.984 44 47
MgH2 magnesium dihydride 2 Σu 1620 1572 0.970 45 48
    3 Πu 440 440 1.000 45 49
SiH2 silicon dihydride 1 A1 2058 1996 0.970 46 50
    2 A1 1015 999 0.984 46 51
    3 B2 2058 1993 0.968 46 52
HCN Hydrogen cyanide 1 Σ 3434 3312 0.965 47 53
    2 Σ 2108 2089 0.991 47 54
    3 Π 717 712 0.993 47 55
H2O Water 1 A1 3811 3657 0.960 48 56
    2 A1 1646 1595 0.969 48 57
    3 B2 3920 3756 0.958 48 58
LiOH lithium hydroxide 1 Σ 3999 3688 0.922 49 59
    2 Σ 928 871 0.938 49 60
    3 Π 345 257 0.743 49 61
HCO Formyl radical 1 A' 2706 2434 0.900 50 62
    2 A' 1882 1868 0.993 50 63
    3 A' 1109 1081 0.974 50 64
HO2 Hydroperoxy radical 1 A' 3641 3436 0.944 51 65
    2 A' 1429 1392 0.974 51 66
    3 A' 1125 1098 0.975 51 67
CO2 Carbon dioxide 1 Σg 1340 1333 0.994 52 68
    2 Σu 2373 2349 0.990 52 69
    3 Πu 663 667 1.005 52 70
N2O Nitrous oxide 1 Σ 2268 2282 1.006 53 71
    2 Σ 1287 1298 1.009 53 72
    3 Π 593 596 1.005 53 73
H2S Hydrogen sulfide 1 A1 2711 2615 0.965 54 74
    2 A1 1206 1183 0.981 54 75
    3 B2 2727 2626 0.963 54 76
SO2 Sulfur dioxide 1 A1 1136 1151 1.013 55 77
    2 A1 506 518 1.023 55 78
    3 B2 1332 1362 1.022 55 79
CS2 Carbon disulfide 1 Σg 664 658 0.991 56 80
    2 Σu 1547 1535 0.992 56 81
    3 Πu 392 397 1.013 56 82
HOF Hypofluorous acid 1 A' 3751 3537 0.943 57 83
    2 A' 1389 1393 1.003 57 84
    3 A' 913 886 0.970 57 85
BH3 boron trihydride 2 A2" 1158 1148 0.991 58 86
    3 E' 2695 2602 0.965 58 87
    4 E' 1217 1197 0.983 58 88
AlH3 aluminum trihydride 1 A1' 1932 1900 0.983 59 89
    2 A2" 714 698 0.977 59 90
    3 E' 1938 1883 0.972 59 91
    4 E' 789 783 0.993 59 92
C2H2 Acetylene 1 Σg 3504 3374 0.963 60 93
    2 Σg 1995 1974 0.990 60 94
    3 Σu 3396 3289 0.969 60 95
    4 Πg 592 612 1.033 60 96
    5 Πu 748 730 0.976 60 97
SiH3 Silyl radical 1 A1 2213 2136 0.965 61 98
    2 A1 763 728 0.954 61 99
    3 E 2250 2185 0.971 61 100
    4 E 934 922 0.987 61 101
P4 Phosphorus tetramer 1 A1 607 601 0.990 62 102
    2 E 364 361 0.991 62 103
    3 T2 459 467 1.018 62 104
H2CO Formaldehyde 1 A1 2933 2782 0.949 63 105
    2 A1 1766 1746 0.989 63 106
    3 A1 1530 1500 0.981 63 107
    4 B1 1181 1167 0.988 63 108
    5 B2 3001 2843 0.947 63 109
    6 B2 1261 1249 0.990 63 110
H2O2 Hydrogen peroxide 1 A 3777 3599 0.953 64 111
    2 A 1422 1402 0.986 64 112
    3 A 898 877 0.976 64 113
    4 A 376 371 0.986 64 114
    5 B 3777 3608 0.955 64 115
    6 B 1317 1266 0.961 64 116
H2CS Thioformaldehyde 1 A1 3081 2971 0.964 65 117
    2 A1 1488 1456 0.978 65 118
    3 A1 1063 1059 0.997 65 119
    4 B1 987 990 1.003 65 120
    5 B2 3171 3025 0.954 65 121
    6 B2 996 991 0.995 65 122
H2S2 Disulfane 1 A 2670 2556 0.957 66 123
    2 A 894 882 0.986 66 124
    3 A 512 515 1.004 66 125
    4 A 421 417 0.993 66 126
    5 B 2672 2559 0.957 66 127
    6 B 892 878 0.985 66 128
AlF3 Aluminum trifluoride 1 A1' 688 690 1.002 67 129
    2 A2" 297 297 0.999 67 130
    3 E' 951 935 0.983 67 131
    4 E' 243 263 1.081 67 132
BCl3 Borane, trichloro- 1 A1' 474 471 0.993 68 133
    2 A2" 456 460 1.009 68 134
    3 E' 965 956 0.991 68 135
    4 E' 254 243 0.957 68 136
CH4 Methane 1 A1 3029 2917 0.963 69 137
    2 E 1573 1534 0.975 69 138
    3 T2 3148 3019 0.959 69 139
    4 T2 1350 1306 0.967 69 140
HCOOH Formic acid 1 A' 3743 3570 0.954 70 141
    2 A' 3089 2943 0.953 70 142
    3 A' 1804 1770 0.981 70 143
    4 A' 1406 1387 0.987 70 144
    5 A' 1311 1229 0.938 70 145
    6 A' 1131 1105 0.977 70 146
    7 A' 627 625 0.997 70 147
    8 A" 1052 1033 0.982 70 148
    9 A" 667 638 0.957 70 149
C2H4 Ethylene 1 Ag 3154 3026 0.960 71 150
    2 Ag 1665 1623 0.974 71 151
    3 Ag 1364 1342 0.984 71 152
    4 Au 1020 1023 1.003 71 153
    5 B1u 3135 2989 0.953 71 154
    6 B1u 1472 1444 0.981 71 155
    7 B2g 930 940 1.011 71 156
    8 B2u 3242 3105 0.958 71 157
    9 B2u 817 826 1.011 71 158
    10 B3g 3215 3086 0.960 71 159
    11 B3g 1240 1217 0.981 71 160
    12 B3u 959 949 0.990 71 161
CH3OH Methyl alcohol 1 A' 3843 3681 0.958 72 162
    2 A' 3128 3000 0.959 72 163
    3 A' 3011 2844 0.945 72 164
    4 A' 1522 1477 0.971 72 165
    5 A' 1484 1455 0.980 72 166
    6 A' 1379 1345 0.975 72 167
    7 A' 1082 1060 0.979 72 168
    8 A' 1054 1033 0.980 72 169
    9 A" 3069 2960 0.965 72 170
    10 A" 1512 1477 0.977 72 171
    11 A" 1176 1165 0.991 72 172
    12 A" 289 200 0.691 72 173
CHONH2 formamide 1 A' 3742 3564 0.952 73 174
    2 A' 3599 3439 0.956 73 175
    3 A' 2990 2854 0.954 73 176
    4 A' 1782 1754 0.984 73 177
    5 A' 1620 1577 0.973 73 178
    6 A' 1414 1390 0.983 73 179
    7 A' 1270 1258 0.991 73 180
    8 A' 1049 1046 0.997 73 181
    9 A' 560 581 1.037 73 182
    10 A" 1043 1021 0.979 73 183
    11 A" 626 603 0.963 73 184
    12 A" 91i 289 -3.184 73 185
C2H6 Ethane 1 A1g 3033 2954 0.974 74 186
    2 A1g 1428 1388 0.972 74 187
    3 A1g 1010 995 0.985 74 188
    4 A1u 307 289 0.943 74 189
    5 A2u 3032 2896 0.955 74 190
    6 A2u 1412 1379 0.977 74 191
    7 Eg 3091 2969 0.960 74 192
    8 Eg 1515 1468 0.969 74 193
    9 Eg 1226 1190 0.970 74 194
    10 Eu 3114 2985 0.958 74 195
    11 Eu 1516 1469 0.969 74 196
    12 Eu 822 822 1.000 74 197
C3H5 Allyl radical 1 A1 3250 3114 0.958 75 198
    2 A1 3153 3048 0.967 75 199
    4 A1 1522 1488 0.977 75 200
    5 A1 1272 1245 0.979 75 201
    6 A1 1035 1066 1.030 75 202
    7 A1 420 427 1.016 75 203
    9 A2 543 549 1.012 75 204
    10 B1 995 968 0.973 75 205
    11 B1 798 802 1.005 75 206
    12 B1 519 518 0.998 75 207
    13 B2 3247 3105 0.956 75 208
    14 B2 3146 3016 0.959 75 209
    15 B2 1511 1463 0.968 75 210
    16 B2 1417 1389 0.980 75 211
    17 B2 1183 1182 0.999 75 212
C3H6 Cyclopropane 1 A1' 3151 3038 0.964 76 213
    2 A1' 1525 1479 0.970 76 214
    3 A1' 1209 1188 0.982 76 215
    4 A1" 1152 1126 0.977 76 216
    5 A2' 1077 1070 0.993 76 217
    6 A2" 3243 3103 0.957 76 218
    7 A2" 846 854 1.009 76 219
    8 E' 3141 3025 0.963 76 220
    9 E' 1474 1438 0.976 76 221
    10 E' 1047 1029 0.982 76 222
    11 E' 887 866 0.976 76 223
    12 E" 3223 3082 0.956 76 224
    13 E" 1209 1188 0.983 76 225
    14 E" 731 739 1.011 76 226
CH2CHCH3 Propene 1 A' 3223 3090 0.959 77 227
    2 A' 3143 3013 0.959 77 228
    3 A' 3130 2991 0.956 77 229
    4 A' 3107 2954 0.951 77 230
    5 A' 3024 2871 0.950 77 231
    6 A' 1690 1650 0.977 77 232
    7 A' 1504 1470 0.977 77 233
    8 A' 1451 1420 0.979 77 234
    9 A' 1411 1378 0.977 77 235
    10 A' 1317 1297 0.985 77 236
    11 A' 1190 1171 0.984 77 237
    12 A' 940 963 1.024 77 238
    13 A' 928 920 0.992 77 239
    14 A' 415 428 1.031 77 240
    15 A" 3085 2954 0.958 77 241
    16 A" 1491 1443 0.968 77 242
    17 A" 1068 1045 0.978 77 243
    18 A" 1008 991 0.983 77 244
    19 A" 921 912 0.991 77 245
    20 A" 580 578 0.997 77 246
    21 A" 200 174 0.871 77 247

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.

40 160 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 140 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 120 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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