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Computational Chemistry Comparison and Benchmark DataBase
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 MP2=FULL/TZVP

Scale factor How many Source
Molecules Vibrations
0.953 ± 0.030 25 149 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2991 2782 0.930 1 1
    2 A1 1770 1746 0.986 1 2
    3 A1 1581 1500 0.949 1 3
    4 B1 1222 1167 0.955 1 4
    5 B2 3066 2843 0.927 1 5
    6 B2 1299 1249 0.962 1 6
CH4 Methane 1 A1 3086 2917 0.945 2 7
    2 E 1573 1534 0.975 2 8
    3 T2 3225 3019 0.936 2 9
    4 T2 1374 1306 0.950 2 10
C2H6 Ethane 1 A1g 3091 2896 0.937 3 11
    2 A1g 1457 1388 0.952 3 12
    3 A1g 1030 995 0.966 3 13
    4 A1u 331 289 0.872 3 14
    5 A2u 3091 2915 0.943 3 15
    6 A2u 1432 1370 0.957 3 16
    7 Eg 3166 2969 0.938 3 17
    8 Eg 1523 1468 0.964 3 18
    9 Eg 1247 1190 0.954 3 19
    10 Eu 3188 2974 0.933 3 20
    11 Eu 1525 1460 0.958 3 21
    12 Eu 837 822 0.982 3 22
C2H2 Acetylene 1 Σg 3557 3374 0.949 4 23
    2 Σg 1993 1974 0.991 4 24
    3 Σu 3468 3289 0.948 4 25
    4 Πg 349 612 1.752 4 26
    5 Πu 744 730 0.981 4 27
C3H6 Cyclopropane 1 A1' 3203 3038 0.948 5 28
    2 A1' 1549 1479 0.955 5 29
    3 A1' 1239 1188 0.959 5 30
    4 A1" 1195 1126 0.942 5 31
    5 A2' 1117 1070 0.958 5 32
    6 A2" 3307 3103 0.938 5 33
    7 A2" 882 854 0.968 5 34
    8 E' 3195 3025 0.947 5 35
    9 E' 1499 1438 0.959 5 36
    10 E' 1101 1029 0.935 5 37
    11 E' 908 866 0.953 5 38
    12 E" 3288 3082 0.937 5 39
    13 E" 1240 1188 0.958 5 40
    14 E" 772 739 0.958 5 41
CH3CHClCH3 Propane, 2-chloro- 1 A' 3196 3005 0.940 6 42
    2 A' 3178 2955 0.930 6 43
    3 A' 3145 2927 0.931 6 44
    4 A' 3086 2878 0.933 6 45
    5 A' 1524 1472 0.966 6 46
    6 A' 1518 1454 0.958 6 47
CH2CHCH3 Propene 1 A' 3288 3090 0.940 7 48
    2 A' 3200 3013 0.942 7 49
    3 A' 3189 2991 0.938 7 50
    4 A' 3173 2954 0.931 7 51
    5 A' 3077 2871 0.933 7 52
    6 A' 1715 1650 0.962 7 53
    7 A' 1522 1470 0.966 7 54
    8 A' 1477 1420 0.962 7 55
    9 A' 1433 1378 0.961 7 56
    10 A' 1339 1297 0.968 7 57
    11 A' 1207 1171 0.970 7 58
    12 A' 958 963 1.005 7 59
    13 A' 943 920 0.976 7 60
    14 A' 429 428 0.999 7 61
    15 A" 3154 2954 0.937 7 62
    16 A" 1491 1443 0.968 7 63
    17 A" 1079 1045 0.968 7 64
    18 A" 1016 991 0.976 7 65
CO2 Carbon dioxide 1 Σg 1343 1333 0.993 8 66
    2 Σu 2441 2349 0.962 8 67
    3 Πu 667 667 1.000 8 68
BeO beryllium oxide 1 Σ 1369 1457 1.064 9 69
OH Hydroxyl radical 1 Σ 3806 3738 0.982 10 70
SO2 Sulfur dioxide 1 A1 1062 1151 1.085 11 71
    2 A1 479 518 1.082 11 72
    3 B2 1263 1362 1.078 11 73
LiH Lithium Hydride 1 Σ 1435 1405 0.980 12 74
HCl Hydrogen chloride 1 Σ 3067 2991 0.975 13 75
HF Hydrogen fluoride 1 Σ 4155 4138 0.996 14 76
N2 Nitrogen diatomic 1 Σg 2196 2359 1.074 15 77
F2 Fluorine diatomic 1 Σg 980 917 0.936 16 78
Li2 Lithium diatomic 1 Σg 339 351 1.037 17 79
Na2 Sodium diatomic 1 Σg 149 159 1.068 18 80
H2SO4 Sulfuric acid 15 B 315 288 0.912 19 81
    14 B 480 506 1.054 19 82
    13 B 530 558 1.053 19 83
    12 B 848 882 1.040 19 84
    11 B 1162 1157 0.995 19 85
    10 B 1463 1452 0.993 19 86
    9 B 3789 3567 0.941 19 87
    8 A 252 224 0.888 19 88
    7 A 372 379 1.018 19 89
    6 A 424 422 0.993 19 90
    5 A 516 548 1.062 19 91
    4 A 798 831 1.042 19 92
    3 A 1151 1136 0.986 19 93
    2 A 1201 1216 1.013 19 94
    1 A 3793 3563 0.939 19 95
CH2CHCH3 Propene 21 A" 198 174 0.880 20 96
    20 A" 564 578 1.025 20 97
    19 A" 846 912 1.079 20 98
CH3CHClCH3 Propane, 2-chloro- 27 A" 253 276 1.090 21 99
    26 A" 334 317 0.950 21 100
    25 A" 960 936 0.975 21 101
    24 A" 976 972 0.996 21 102
    23 A" 1179 1123 0.953 21 103
    22 A" 1377 1334 0.969 21 104
    21 A" 1434 1377 0.961 21 105
    20 A" 1502 1454 0.968 21 106
    19 A" 1503 1472 0.979 21 107
    18 A" 3083 2947 0.956 21 108
    17 A" 3172 2985 0.941 21 109
    16 A" 3192 2997 0.939 21 110
    15 A' 297 253 0.852 21 111
    14 A' 347 336 0.967 21 112
    13 A' 431 418 0.969 21 113
    12 A' 669 633 0.947 21 114
    11 A' 930 888 0.954 21 115
    10 A' 1109 1065 0.961 21 116
    9 A' 1218 1163 0.955 21 117
    8 A' 1335 1270 0.951 21 118
    7 A' 1452 1390 0.957 21 119
BeH2 beryllium dihydride 3 Πu 767 698 0.910 22 120
    2 Σu 2324 2159 0.929 22 121
AlF3 Aluminum trifluoride 4 E' 243 263 1.082 23 122
    3 E' 942 935 0.993 23 123
    2 A2" 301 297 0.987 23 124
    1 A1' 678 690 1.018 23 125
NH3 Ammonia 4 E 1666 1627 0.977 24 126
    3 E 3684 3444 0.935 24 127
    2 A1 1074 950 0.885 24 128
    1 A1 3531 3337 0.945 24 129
BF3 Borane, trifluoro- 4 E' 477 480 1.007 25 130
    3 E' 1484 1449 0.977 25 131
    2 A2" 702 691 0.984 25 132
    1 A1' 897 888 0.990 25 133
CO Carbon monoxide 1 Σ 2132 2170 1.018 26 134
C3H5 Allyl radical 17 B2 1145 1182 1.032 27 135
    16 B2 1440 1389 0.965 27 136
    15 B2 1527 1463 0.958 27 137
    14 B2 3213 3016 0.939 27 138
    13 B2 3326 3105 0.934 27 139
    12 B1 517 518 1.002 27 140
    11 B1 688 802 1.165 27 141
    10 B1 1007 968 0.961 27 142
    9 A2 559 549 0.982 27 143
    7 A1 440 427 0.971 27 144
    6 A1 1072 1066 0.995 27 145
    5 A1 1319 1245 0.944 27 146
    4 A1 1566 1488 0.950 27 147
    2 A1 3221 3048 0.946 27 148
    1 A1 3328 3114 0.936 27 149

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.

90
80
70
60
50
40
30
20
10
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