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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at LSDA/TZVP
Scale factor How many Source
Molecules Vibrations
0.988 ± 0.024 48 298 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1379 1405 1.019 1 1
Li2 Lithium diatomic 1 Σg 341 351 1.031 2 2
NaH sodium hydride 1 Σ 1147 1172 1.022 3 3
Na2 Sodium diatomic 1 Σg 161 159 0.990 4 4
BeH beryllium monohydride 1 Σ 2017 2061 1.022 5 5
CN Cyano radical 1 Σ 2157 2069 0.959 6 6
N2 Nitrogen diatomic 1 Σg 2419 2359 0.975 7 7
P2 Phosphorus diatomic 1 Σg 789 781 0.990 8 8
OH Hydroxyl radical 1 Σ 3603 3738 1.037 9 9
BeO beryllium oxide 1 Σ 1485 1457 0.981 10 10
CO Carbon monoxide 1 Σ 2192 2170 0.990 11 11
HS Mercapto radical 1 Σ 2607 2696 1.034 12 12
SO Sulfur monoxide 1 Σ 1118 1151 1.030 13 13
HF Hydrogen fluoride 1 Σ 3992 4138 1.037 14 14
F2 Fluorine diatomic 1 Σg 1047 917 0.875 15 15
SF Monosulfur monofluoride 1 Σ 824 838 1.017 16 16
HCl Hydrogen chloride 1 Σ 2868 2991 1.043 17 17
NaCl Sodium Chloride 1 Σ 361 365 1.009 18 18
AlCl Aluminum monochloride 1 Σ 468 482 1.030 19 19
SCl sulfur monochloride 1 Σ 569 577 1.014 20 20
Cl2 Chlorine diatomic 1 Σg 539 560 1.038 21 21
BeH2 beryllium dihydride 2 Σu 2217 2159 0.974 22 22
    3 Πu 726 698 0.962 22 23
SiH2 silicon dihydride 1 A1 1984 1996 1.006 23 24
    2 A1 961 999 1.040 23 25
    3 B2 1993 1993 1.000 23 26
CO2 Carbon dioxide 1 Σg 1366 1333 0.976 24 27
    2 Σu 2445 2349 0.961 24 28
    3 Πu 657 667 1.016 24 29
N2O Nitrous oxide 1 Σ 2375 2282 0.961 25 30
    2 Σ 1359 1298 0.955 25 31
    3 Π 592 596 1.007 25 32
SO2 Sulfur dioxide 1 A1 1114 1151 1.034 26 33
    2 A1 482 518 1.075 26 34
    3 B2 1279 1362 1.064 26 35
BH3 boron trihydride 2 A2" 1097 1148 1.046 27 36
    3 E' 2647 2602 0.983 27 37
    4 E' 1130 1197 1.059 27 38
C2H2 Acetylene 1 Σg 3445 3374 0.979 28 39
    2 Σg 2041 1974 0.967 28 40
    3 Σu 3342 3289 0.984 28 41
    4 Πg 601 612 1.018 28 42
    5 Πu 725 730 1.007 28 43
NH3 Ammonia 1 A1 3424 3337 0.974 29 44
    2 A1 910 950 1.044 29 45
    3 E 3571 3444 0.965 29 46
    4 E 1588 1627 1.024 29 47
H2CO Formaldehyde 1 A1 2787 2782 0.998 30 48
    2 A1 1820 1746 0.960 30 49
    3 A1 1483 1500 1.012 30 50
    4 B1 1160 1167 1.006 30 51
    5 B2 2839 2843 1.001 30 52
    6 B2 1228 1249 1.017 30 53
BF3 Borane, trifluoro- 1 A1' 891 888 0.996 31 54
    2 A2" 664 691 1.041 31 55
    3 E' 1479 1449 0.980 31 56
    4 E' 461 480 1.042 31 57
AlF3 Aluminum trifluoride 1 A1' 675 690 1.022 32 58
    2 A2" 280 297 1.062 32 59
    3 E' 945 935 0.990 32 60
    4 E' 230 263 1.145 32 61
CH4 Methane 1 A1 2977 2917 0.980 33 62
    2 E 1493 1534 1.028 33 63
    3 T2 3109 3019 0.971 33 64
    4 T2 1265 1306 1.032 33 65
B2Cl4 Diboron tetrachloride 1 A1 1148 1122 0.977 34 66
    2 A1 407 401 0.985 34 67
    3 A1 170 176 1.035 34 68
    5 B2 736 728 0.989 34 69
    6 B2 287 289 1.005 34 70
    7 E 926 917 0.990 34 71
    8 E 475 512 1.078 34 72
    9 E 88 104 1.178 34 73
CH2N4 1H-Tetrazole 1 A' 3550 3447 0.971 35 74
    2 A' 3210 3102 0.966 35 75
    3 A' 1472 1441 0.979 35 76
    4 A' 1428 1384 0.969 35 77
    5 A' 1278 1259 0.985 35 78
    6 A' 1233 1159 0.940 35 79
    7 A' 1129 1084 0.960 35 80
    8 A' 1071 1015 0.948 35 81
    9 A' 1047 1002 0.957 35 82
    10 A' 1000 969 0.969 35 83
    11 A' 961 925 0.962 35 84
    12 A" 801 906 1.132 35 85
    13 A" 733 663 0.905 35 86
    14 A" 690 658 0.953 35 87
    15 A" 607 578 0.953 35 88
C2H6 Ethane 1 A1g 2973 2954 0.994 36 89
    2 A1g 1364 1388 1.017 36 90
    3 A1g 1029 995 0.967 36 91
    4 A1u 311 289 0.928 36 92
    5 A2u 2977 2896 0.973 36 93
    6 A2u 1341 1379 1.028 36 94
    7 Eg 3037 2969 0.978 36 95
    8 Eg 1435 1468 1.023 36 96
    9 Eg 1167 1190 1.020 36 97
    10 Eu 3061 2985 0.975 36 98
    11 Eu 1434 1469 1.024 36 99
    12 Eu 796 822 1.033 36 100
C3H5 Allyl radical 1 A1 3182 3114 0.979 37 101
    2 A1 3078 3048 0.990 37 102
    4 A1 1459 1488 1.020 37 103
    5 A1 1245 1245 1.000 37 104
    6 A1 1018 1066 1.047 37 105
    7 A1 414 427 1.031 37 106
    9 A2 528 549 1.039 37 107
    10 B1 982 968 0.986 37 108
    11 B1 808 802 0.993 37 109
    12 B1 513 518 1.010 37 110
    13 B2 3180 3105 0.976 37 111
    14 B2 3075 3016 0.981 37 112
    15 B2 1508 1463 0.970 37 113
    16 B2 1366 1389 1.017 37 114
    17 B2 1220 1182 0.969 37 115
C3H3NO Oxazole 1 A' 3226 3170 0.983 38 116
    2 A' 3200 3144 0.982 38 117
    3 A' 3188 3141 0.985 38 118
    4 A' 1553 1537 0.990 38 119
    5 A' 1510 1504 0.996 38 120
    6 A' 1345 1324 0.984 38 121
    7 A' 1228 1252 1.020 38 122
    8 A' 1157 1139 0.984 38 123
    9 A' 1153 1086 0.942 38 124
    10 A' 1084 1078 0.994 38 125
    11 A' 1074 1046 0.974 38 126
    12 A' 918 899 0.979 38 127
    13 A' 903 854 0.946 38 128
    14 A" 837 907 1.084 38 129
    15 A" 795 830 1.044 38 130
    16 A" 733 750 1.023 38 131
    17 A" 660 647 0.980 38 132
    18 A" 622 607 0.975 38 133
C3H6 Cyclopropane 1 A1' 3078 3038 0.987 39 134
    2 A1' 1462 1479 1.011 39 135
    3 A1' 1226 1188 0.969 39 136
    4 A1" 1104 1126 1.020 39 137
    5 A2' 1041 1070 1.027 39 138
    6 A2" 3171 3103 0.979 39 139
    7 A2" 838 854 1.020 39 140
    8 E' 3072 3025 0.985 39 141
    9 E' 1404 1438 1.024 39 142
    10 E' 1008 1029 1.021 39 143
    11 E' 907 866 0.955 39 144
    12 E" 3151 3082 0.978 39 145
    13 E" 1165 1188 1.019 39 146
    14 E" 721 739 1.025 39 147
CH2CHCH3 Propene 1 A' 3158 3090 0.978 40 148
    2 A' 3068 3013 0.982 40 149
    3 A' 3062 2991 0.977 40 150
    4 A' 3046 2954 0.970 40 151
    5 A' 2959 2871 0.970 40 152
    6 A' 1696 1650 0.973 40 153
    7 A' 1420 1470 1.035 40 154
    8 A' 1382 1420 1.028 40 155
    9 A' 1337 1378 1.031 40 156
    10 A' 1276 1297 1.016 40 157
    11 A' 1156 1171 1.013 40 158
    12 A' 934 963 1.031 40 159
    13 A' 907 920 1.014 40 160
    14 A' 415 428 1.030 40 161
    15 A" 3020 2954 0.978 40 162
    16 A" 1403 1443 1.028 40 163
    17 A" 1023 1045 1.022 40 164
    18 A" 989 991 1.002 40 165
    19 A" 900 912 1.014 40 166
    20 A" 578 578 1.000 40 167
    21 A" 213 174 0.818 40 168
CHCCH2CH3 1-Butyne 1 A' 3402 3332 0.979 41 169
    2 A' 3069 2988 0.974 41 170
    3 A' 2985     41 171
    4 A' 2959     41 172
    5 A' 2197 2116 0.963 41 173
    6 A' 1435 1470 1.025 41 174
    7 A' 1400 1446 1.033 41 175
    8 A' 1348 1385 1.027 41 176
    9 A' 1297 1322 1.019 41 177
    10 A' 1064 1070 1.006 41 178
    11 A' 1036 1008 0.973 41 179
    12 A' 858 840 0.979 41 180
    13 A' 625 634 1.015 41 181
    14 A' 514 509 0.990 41 182
    15 A' 194 197 1.014 41 183
    16 A" 3070 2988 0.973 41 184
    17 A" 2991 2939 0.983 41 185
    18 A" 1423 1462 1.027 41 186
    19 A" 1234 1261 1.022 41 187
    20 A" 1057 1090 1.031 41 188
    21 A" 759 782 1.030 41 189
    22 A" 612 630 1.030 41 190
    23 A" 360 344 0.956 41 191
    24 A" 215 213 0.989 41 192
C4H6 Bicyclo[1.1.0]butane 1 A1 3188 3131 0.982 42 193
    2 A1 3107 3044 0.980 42 194
    3 A1 2986 2935 0.983 42 195
    4 A1 1472 1501 1.020 42 196
    5 A1 1291 1266 0.981 42 197
    6 A1 1081 1081 0.999 42 198
    7 A1 894 839 0.938 42 199
    8 A1 682 657 0.963 42 200
    9 A1 427 423 0.989 42 201
    10 A2 1132 1172 1.035 42 202
    11 A2 1042 1063 1.020 42 203
    12 A2 912 909 0.997 42 204
    13 A2 846 838 0.991 42 205
    14 B1 3175 3120 0.982 42 206
    15 B1 1141 1110 0.973 42 207
    16 B1 1092 1092 1.000 42 208
    17 B1 964 980 1.017 42 209
    18 B1 760 737 0.969 42 210
    19 B2 3110 3044 0.979 42 211
    20 B2 2995 2969 0.991 42 212
    21 B2 1421 1485 1.045 42 213
    22 B2 1298 1261 0.972 42 214
    23 B2 1077 1081 1.004 42 215
    24 B2 920 935 1.017 42 216

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.

40 120 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