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Release 17bSeptember 2015
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)/aug-cc-pVTZ

Scale factor How many Source
Molecules Vibrations
0.970 ± 0.026 78 248 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2933 2782 0.949 1 1
    2 A1 1766 1746 0.989 1 2
    3 A1 1530 1500 0.981 1 3
    4 B1 1181 1167 0.988 1 4
    5 B2 3001 2843 0.947 1 5
    6 B2 1261 1249 0.990 1 6
HCOOH Formic acid 1 A' 3743 3570 0.954 2 7
    2 A' 3089 2943 0.953 2 8
    3 A' 1804 1770 0.981 2 9
    4 A' 1406 1387 0.987 2 10
    5 A' 1311 1229 0.938 2 11
    6 A' 1131 1105 0.977 2 12
    7 A' 627 625 0.997 2 13
    8 A" 1052 1033 0.982 2 14
    9 A" 667 638 0.957 2 15
CH3OH Methyl alcohol 1 A' 3843 3681 0.958 3 16
    2 A' 3128 3000 0.959 3 17
    3 A' 3011 2844 0.945 3 18
    4 A' 1522 1477 0.971 3 19
    5 A' 1484 1455 0.980 3 20
    6 A' 1379 1345 0.975 3 21
    7 A' 1082 1060 0.979 3 22
    8 A' 1054 1033 0.980 3 23
    9 A" 3069 2960 0.965 3 24
    10 A" 1512 1477 0.977 3 25
    11 A" 1176 1165 0.991 3 26
    12 A" 289 200 0.691 3 27
CH4 Methane 1 A1 3029 2917 0.963 4 28
    2 E 1573 1534 0.975 4 29
    3 T2 3148 3019 0.959 4 30
    4 T2 1350 1306 0.967 4 31
C2H6 Ethane 1 A1g 3033 2896 0.955 5 32
    2 A1g 1428 1388 0.972 5 33
    3 A1g 1010 995 0.985 5 34
    4 A1u 307 289 0.943 5 35
    5 A2u 3032 2915 0.961 5 36
    6 A2u 1412 1370 0.970 5 37
    7 Eg 3091 2969 0.960 5 38
    8 Eg 1515 1468 0.969 5 39
    9 Eg 1226 1190 0.970 5 40
    10 Eu 3114 2974 0.955 5 41
    11 Eu 1516 1460 0.963 5 42
    12 Eu 822 822 1.000 5 43
C2H4 Ethylene 1 Ag 3154 3026 0.960 6 44
    2 Ag 1665 1623 0.974 6 45
    3 Ag 1364 1342 0.984 6 46
    4 Au 1020 1023 1.003 6 47
    5 B1u 3135 2989 0.953 6 48
    6 B1u 1472 1444 0.981 6 49
    7 B2g 930 940 1.011 6 50
    8 B2u 3242 3105 0.958 6 51
    9 B2u 817 826 1.011 6 52
    10 B3g 3215 3086 0.960 6 53
    11 B3g 1240 1217 0.981 6 54
    12 B3u 959 949 0.990 6 55
C2H2 Acetylene 1 Σg 3504 3374 0.963 7 56
    2 Σg 1995 1974 0.990 7 57
    3 Σu 3396 3289 0.969 7 58
    4 Πg 592 612 1.033 7 59
    5 Πu 748 730 0.976 7 60
HCN Hydrogen cyanide 1 Σ 3434 3312 0.965 8 61
    2 Σ 2108 2089 0.991 8 62
    3 Π 717 712 0.993 8 63
CHONH2 formamide 1 A' 3742 3564 0.952 9 64
    2 A' 3599 3439 0.956 9 65
    3 A' 2990 2854 0.954 9 66
    4 A' 1782 1754 0.984 9 67
    5 A' 1620 1577 0.973 9 68
    6 A' 1414 1390 0.983 9 69
    7 A' 1270 1258 0.991 9 70
    8 A' 1049 1046 0.997 9 71
    9 A' 560 581 1.037 9 72
    10 A" 1043 1021 0.979 9 73
    11 A" 626 603 0.963 9 74
    12 A" 91i 289 -3.184 9 75
CS2 Carbon disulfide 1 Σg 664 658 0.991 10 76
    2 Σu 1547 1535 0.992 10 77
    3 Πu 392 397 1.013 10 78
C3H6 Cyclopropane 1 A1' 3151 3038 0.964 11 79
    2 A1' 1525 1479 0.970 11 80
    3 A1' 1209 1188 0.982 11 81
    4 A1" 1152 1126 0.977 11 82
    5 A2' 1077 1070 0.993 11 83
    6 A2" 3243 3103 0.957 11 84
    7 A2" 846 854 1.009 11 85
    8 E' 3141 3025 0.963 11 86
    9 E' 1474 1438 0.976 11 87
    10 E' 1047 1029 0.982 11 88
    11 E' 887 866 0.976 11 89
    12 E" 3223 3082 0.956 11 90
    13 E" 1209 1188 0.983 11 91
    14 E" 731 739 1.011 11 92
CH2CHCH3 Propene 1 A' 3223 3090 0.959 12 93
    2 A' 3143 3013 0.959 12 94
    3 A' 3130 2991 0.956 12 95
    4 A' 3107 2954 0.951 12 96
    5 A' 3024 2871 0.950 12 97
    6 A' 1690 1650 0.977 12 98
    7 A' 1504 1470 0.977 12 99
    8 A' 1451 1420 0.979 12 100
    9 A' 1411 1378 0.977 12 101
    10 A' 1317 1297 0.985 12 102
    11 A' 1190 1171 0.984 12 103
    12 A' 940 963 1.024 12 104
    13 A' 928 920 0.992 12 105
    14 A' 415 428 1.031 12 106
    15 A" 3085 2954 0.958 12 107
    16 A" 1491 1443 0.968 12 108
    17 A" 1068 1045 0.978 12 109
    18 A" 1008 991 0.983 12 110
    19 A" 921 912 0.991 12 111
    20 A" 580 578 0.997 12 112
    21 A" 200 174 0.871 12 113
CO2 Carbon dioxide 1 Σg 1340 1333 0.994 13 114
    2 Σu 2373 2349 0.990 13 115
    3 Πu 663 667 1.005 13 116
CO Carbon monoxide 1 Σ 2144 2170 1.012 14 117
H2CS Thioformaldehyde 1 A1 3081 2971 0.964 15 118
    2 A1 1488 1456 0.978 15 119
    3 A1 1063 1059 0.997 15 120
    4 B1 987 990 1.003 15 121
    5 B2 3171 3025 0.954 15 122
    6 B2 996 991 0.995 15 123
BeO beryllium oxide 1 Σ 1451 1457 1.004 16 124
MgO magnesium oxide 1 Σ 772 785 1.017 17 125
LiOH lithium hydroxide 1 Σ 3999 3688 0.922 18 126
    2 Σ 928 871 0.938 18 127
    3 Π 345 257 0.743 18 128
H2 Hydrogen diatomic 1 Σg 4402 4401 1.000 19 129
C3H5 Allyl radical 1 A1 3250 3114 0.958 20 130
    2 A1 3153 3048 0.967 20 131
    4 A1 1522 1488 0.977 20 132
    5 A1 1272 1245 0.979 20 133
    6 A1 1035 1066 1.030 20 134
    7 A1 420 427 1.016 20 135
    9 A2 543 549 1.012 20 136
    10 B1 995 968 0.973 20 137
    11 B1 798 802 1.005 20 138
    12 B1 519 518 0.998 20 139
    13 B2 3247 3105 0.956 20 140
    14 B2 3146 3016 0.959 20 141
    15 B2 1511 1463 0.968 20 142
    16 B2 1417 1389 0.980 20 143
    17 B2 1183 1182 0.999 20 144
CN Cyano radical 1 Σ 2110 2069 0.980 21 145
HCO Formyl radical 1 A' 2706 2434 0.900 22 146
    2 A' 1882 1868 0.993 22 147
    3 A' 1109 1081 0.974 22 148
HO2 Hydroperoxy radical 1 A' 3641 3436 0.944 23 149
    2 A' 1429 1392 0.974 23 150
    3 A' 1125 1098 0.975 23 151
CH Methylidyne 1 sg 2844 2861 1.006 24 152
    1 Σ 3102 3145 1.014 24 153
OH Hydroxyl radical 1 Σ 3713 3738 1.007 25 154
SO2 Sulfur dioxide 1 A1 1136 1151 1.013 26 155
    2 A1 506 518 1.023 26 156
    3 B2 1332 1362 1.022 26 157
LiCl lithium chloride 1 Σ 628 643 1.024 27 158
LiH Lithium Hydride 1 Σ 1386 1405 1.014 28 159
NaH sodium hydride 1 Σ 1129 1172 1.038 29 160
HCl Hydrogen chloride 1 Σ 2992 2991 1.000 30 161
NaCl Sodium Chloride 1 Σ 347 365 1.052 31 162
HF Hydrogen fluoride 1 Σ 4128 4138 1.003 32 163
NaF sodium fluoride 1 Σ 532 536 1.007 33 164
MgH2 magnesium dihydride 2 Σu 1620 1572 0.970 34 165
    3 Πu 440 440 1.000 34 166
H2O2 Hydrogen peroxide 1 A 3777 3599 0.953 35 167
    2 A 1422 1402 0.986 35 168
    3 A 898 877 0.976 35 169
    4 A 376 371 0.986 35 170
    5 B 3777 3608 0.955 35 171
    6 B 1317 1266 0.961 35 172
N2 Nitrogen diatomic 1 Σg 2340 2359 1.008 36 173
H2O Water 1 A1 3811 3657 0.960 37 174
    2 A1 1646 1595 0.969 37 175
    3 B2 3920 3756 0.958 37 176
F2 Fluorine diatomic 1 Σg 916 917 1.001 38 177
Cl2 Chlorine diatomic 1 Σg 542 560 1.033 39 178
H2S Hydrogen sulfide 1 A1 2711 2615 0.965 40 179
    2 A1 1206 1183 0.981 40 180
    3 B2 2727 2626 0.963 40 181
AlF3 Aluminum trifluoride 1 A1' 688 690 1.002 41 182
    2 A2" 297 297 0.999 41 183
    3 E' 951 935 0.983 41 184
    4 E' 243 263 1.081 41 185
AlH3 aluminum trihydride 1 A1' 1932 1900 0.983 42 186
    2 A2" 714 698 0.977 42 187
    3 E' 1938 1883 0.972 42 188
    4 E' 789 783 0.993 42 189
BeH2 beryllium dihydride 2 Σu 2231 2159 0.968 43 190
    3 Πu 709 698 0.984 43 191
LiF lithium fluoride 1 Σ 885 911 1.029 44 192
ClF Chlorine monofluoride 1 Σ 772 783 1.014 45 193
N2O Nitrous oxide 1 Σ 2268 2282 1.006 46 194
    2 Σ 1287 1298 1.009 46 195
    3 Π 593 596 1.005 46 196
BCl3 Borane, trichloro- 1 A1' 474 471 0.993 47 197
    2 A2" 456 460 1.009 47 198
    3 E' 965 956 0.991 47 199
    4 E' 254 243 0.957 47 200
SiF silicon monofluoride 1 Σ 834 857 1.027 48 201
MgS magnesium sulfide 1 Σ 518 529 1.021 49 202
C2 Carbon diatomic 1 Σg 1841 1855 1.008 50 203
LiO lithium oxide 1 Σ 792 815 1.029 51 204
P2 Phosphorus diatomic 1 Σg 768 781 1.016 52 205
P4 Phosphorus tetramer 1 A1 607 601 0.990 53 206
    2 E 364 361 0.991 53 207
    3 T2 459 467 1.018 53 208
NaO sodium monoxide 1 Σ 472 492 1.042 54 209
SiS silicon monosulfide 1 Σ 734 750 1.021 55 210
BH3 boron trihydride 2 A2" 1158 1148 0.991 56 211
    3 E' 2695 2602 0.965 56 212
    4 E' 1217 1197 0.983 56 213
H2S2 Disulfane 1 A 2669 2556 0.957 57 214
    2 A 894 882 0.986 57 215
    3 A 512 515 1.005 57 216
    4 A 421 417 0.992 57 217
    5 B 2672 2559 0.958 57 218
    6 B 892 878 0.985 57 219
AlCl Aluminum monochloride 1 Σ 473 482 1.019 58 220
BeF Beryllium monofluoride 1 Σ 1242 1247 1.004 59 221
BeH beryllium monohydride 1 Σ 2037 2061 1.012 60 222
BeS beryllium sulfide 1 Σ 976 998 1.022 61 223
SiH3 Silyl radical 1 A1 2213 2136 0.965 62 224
    2 A1 763 728 0.954 62 225
    3 E 2250 2185 0.971 62 226
    4 E 934 922 0.987 62 227
BH Boron monohydride 1 Σ 2349 2367 1.008 63 228
NH Imidogen 1 Σ 3317 3314 0.999 64 229
SiH Silylidyne 1 Σ 2028 2043 1.007 65 230
BeCl beryllium chloride 1 Σ 833 847 1.016 66 231
SiH2 silicon dihydride 1 A1 2058 1996 0.970 67 232
    2 A1 1015 999 0.984 67 233
    3 B2 2058 1993 0.968 67 234
SO Sulfur monoxide 1 Σ 1136 1151 1.013 68 235
    1 Σ 1078 1069 0.991 68 236
SH Mercapto radical 1 Σ 2691 2696 1.002 69 237
NF nitrogen fluoride 1 Σ 1131 1141 1.009 70 238
PH phosphorus monohydride 1 Σ 2372 2415 1.018 71 239
HOF Hypofluorous acid 1 A' 3751 3537 0.943 72 240
    2 A' 1389 1393 1.003 72 241
    3 A' 913 886 0.970 72 242
Li2 Lithium diatomic 1 Σg 345 351 1.019 73 243
SCl sulfur monochloride 1 Σ 562 577 1.027 74 244
SF Monosulfur monofluoride 1 Σ 827 838 1.013 75 245
BCl boron monochloride 1 Σ 829 840 1.013 76 246
S2 Sulfur diatomic 1 Σg 709 726 1.023 77 247
Na2 Sodium diatomic 1 Σg 152 159 1.047 78 248

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.

160
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