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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty |
Scale factor | How many | Source | |
---|---|---|---|
Molecules | Vibrations | ||
0.938 ± 0.023 | 53 | 468 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4519 | 4161 | 0.921 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1385 | 1360 | 0.982 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1158 | 1133 | 0.979 | 3 | 3 |
BeH | beryllium monohydride | 1 | Σ | 2115 | 1987 | 0.939 | 4 | 4 |
MgH | magnesium monohydride | 1 | Σ | 1500 | 1432 | 0.955 | 5 | 5 |
BH | Boron monohydride | 1 | Σ | 2408 | 2269 | 0.942 | 6 | 6 |
AlH | aluminum monohydride | 1 | Σ | 1727 | 1625 | 0.941 | 7 | 7 |
CH | Methylidyne | 1 | Σ | 2885 | 2733 | 0.947 | 8 | 8 |
1 | Σ | 3250 | 8 | 9 | ||||
SiH | Silylidyne | 1 | Σ | 2090 | 1971 | 0.943 | 9 | 10 |
NH | Imidogen | 1 | Σ | 3334 | 3126 | 0.938 | 10 | 11 |
PH | phosphorus monohydride | 1 | Σ | 2407 | 2276 | 0.946 | 11 | 12 |
1 | Σ | 2431 | 2319 | 0.954 | 11 | 13 | ||
OH | Hydroxyl radical | 1 | Σ | 3807 | 3570 | 0.938 | 12 | 14 |
LiO | lithium oxide | 1 | Σ | 856 | 799 | 0.933 | 13 | 15 |
NaO | sodium monoxide | 1 | Σ | 502 | 14 | 16 | ||
HS | Mercapto radical | 1 | Σ | 2757 | 2599 | 0.943 | 15 | 17 |
CS | carbon monosulfide | 1 | Σ | 1364 | 1272 | 0.932 | 16 | 18 |
HF | Hydrogen fluoride | 1 | Σ | 4214 | 3961 | 0.940 | 17 | 19 |
HCl | Hydrogen chloride | 1 | Σ | 3081 | 2886 | 0.937 | 18 | 20 |
BeH2 | beryllium dihydride | 2 | Σu | 2308 | 2159 | 0.935 | 19 | 21 |
3 | Πu | 727 | 698 | 0.960 | 19 | 22 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1630 | 1572 | 0.964 | 20 | 23 |
3 | Πu | 447 | 440 | 0.983 | 20 | 24 | ||
BH2 | boron dihydride | 2 | A1 | 1084 | 954 | 0.880 | 21 | 25 |
AlH2 | aluminum dihydride | 1 | A1 | 1892 | 1770 | 0.935 | 22 | 26 |
2 | A1 | 789 | 760 | 0.963 | 22 | 27 | ||
3 | B2 | 1929 | 1807 | 0.936 | 22 | 28 | ||
SiH2 | silicon dihydride | 1 | A1 | 2126 | 1996 | 0.939 | 23 | 29 |
2 | A1 | 1060 | 999 | 0.943 | 23 | 30 | ||
3 | B2 | 2129 | 1993 | 0.936 | 23 | 31 | ||
PH2 | Phosphino radical | 1 | A1 | 2455 | 2310 | 0.941 | 24 | 32 |
2 | A1 | 1175 | 1102 | 0.938 | 24 | 33 | ||
H2O | Water | 1 | A1 | 3910 | 3657 | 0.935 | 25 | 34 |
2 | A1 | 1702 | 1595 | 0.937 | 25 | 35 | ||
3 | B2 | 4033 | 3756 | 0.931 | 25 | 36 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2794 | 2615 | 0.936 | 26 | 37 |
2 | A1 | 1270 | 1183 | 0.931 | 26 | 38 | ||
3 | B2 | 2816 | 2626 | 0.932 | 26 | 39 | ||
CF2 | Difluoromethylene | 1 | A1 | 1296 | 1225 | 0.945 | 27 | 40 |
2 | A1 | 673 | 667 | 0.991 | 27 | 41 | ||
3 | B2 | 1201 | 1114 | 0.928 | 27 | 42 | ||
BH3 | boron trihydride | 2 | A2" | 1198 | 1148 | 0.958 | 28 | 43 |
3 | E' | 2789 | 2602 | 0.933 | 28 | 44 | ||
4 | E' | 1262 | 1197 | 0.948 | 28 | 45 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1973 | 1900 | 0.963 | 29 | 46 |
2 | A2" | 728 | 698 | 0.958 | 29 | 47 | ||
3 | E' | 1987 | 1883 | 0.947 | 29 | 48 | ||
4 | E' | 813 | 783 | 0.963 | 29 | 49 | ||
SiH3 | Silyl radical | 1 | A1 | 2282 | 2136 | 0.936 | 30 | 50 |
2 | A1 | 806 | 728 | 0.903 | 30 | 51 | ||
3 | E | 2319 | 2185 | 0.942 | 30 | 52 | ||
4 | E | 971 | 922 | 0.949 | 30 | 53 | ||
NH3 | Ammonia | 1 | A1 | 3551 | 3337 | 0.940 | 31 | 54 |
2 | A1 | 1141 | 950 | 0.832 | 31 | 55 | ||
3 | E | 3692 | 3444 | 0.933 | 31 | 56 | ||
4 | E | 1734 | 1627 | 0.938 | 31 | 57 | ||
PH3 | Phosphine | 1 | A1 | 2485 | 2323 | 0.935 | 32 | 58 |
2 | A1 | 1076 | 992 | 0.922 | 32 | 59 | ||
3 | E | 2499 | 2328 | 0.932 | 32 | 60 | ||
4 | E | 1169 | 1118 | 0.956 | 32 | 61 | ||
HNCO | Isocyanic acid | 1 | A' | 3801 | 3538 | 0.931 | 33 | 62 |
2 | A' | 2386 | 2269 | 0.951 | 33 | 63 | ||
3 | A' | 1363 | 1327 | 0.973 | 33 | 64 | ||
4 | A' | 811 | 777 | 0.957 | 33 | 65 | ||
5 | A' | 561 | 577 | 1.029 | 33 | 66 | ||
6 | A" | 624 | 656 | 1.051 | 33 | 67 | ||
CH4 | Methane | 1 | A1 | 3115 | 2917 | 0.936 | 34 | 68 |
2 | E | 1618 | 1534 | 0.948 | 34 | 69 | ||
3 | T2 | 3249 | 3019 | 0.929 | 34 | 70 | ||
4 | T2 | 1408 | 1306 | 0.928 | 34 | 71 | ||
SiH4 | Silane | 1 | A1 | 2309 | 2187 | 0.947 | 35 | 72 |
2 | E | 1004 | 975 | 0.971 | 35 | 73 | ||
3 | T2 | 2322 | 2191 | 0.944 | 35 | 74 | ||
4 | T2 | 962 | 914 | 0.950 | 35 | 75 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2358 | 2224 | 0.943 | 36 | 76 |
2 | A1 | 1000 | 954 | 0.954 | 36 | 77 | ||
3 | A1 | 544 | 527 | 0.969 | 36 | 78 | ||
4 | A1 | 192 | 188 | 0.978 | 36 | 79 | ||
5 | A2 | 744 | 710 | 0.954 | 36 | 80 | ||
6 | B1 | 2375 | 2237 | 0.942 | 36 | 81 | ||
7 | B1 | 621 | 602 | 0.969 | 36 | 82 | ||
8 | B2 | 928 | 876 | 0.944 | 36 | 83 | ||
9 | B2 | 614 | 590 | 0.962 | 36 | 84 | ||
C3H4 | cyclopropene | 1 | A1 | 3393 | 3158 | 0.931 | 37 | 85 |
2 | A1 | 3145 | 2909 | 0.925 | 37 | 86 | ||
3 | A1 | 1766 | 1653 | 0.936 | 37 | 87 | ||
4 | A1 | 1590 | 1483 | 0.933 | 37 | 88 | ||
5 | A1 | 1220 | 1110 | 0.910 | 37 | 89 | ||
6 | A1 | 968 | 905 | 0.935 | 37 | 90 | ||
7 | A2 | 1053 | 996 | 0.946 | 37 | 91 | ||
8 | A2 | 841 | 820 | 0.975 | 37 | 92 | ||
9 | B1 | 3217 | 2995 | 0.931 | 37 | 93 | ||
10 | B1 | 1149 | 1088 | 0.947 | 37 | 94 | ||
11 | B1 | 588 | 569 | 0.968 | 37 | 95 | ||
12 | B2 | 3347 | 3124 | 0.933 | 37 | 96 | ||
13 | B2 | 1129 | 1043 | 0.924 | 37 | 97 | ||
14 | B2 | 1093 | 1011 | 0.925 | 37 | 98 | ||
15 | B2 | 830 | 769 | 0.926 | 37 | 99 | ||
CH3NH2 | methyl amine | 1 | A' | 3580 | 3361 | 0.939 | 38 | 100 |
2 | A' | 3166 | 2961 | 0.935 | 38 | 101 | ||
3 | A' | 3072 | 2820 | 0.918 | 38 | 102 | ||
4 | A' | 1719 | 1623 | 0.944 | 38 | 103 | ||
5 | A' | 1562 | 1473 | 0.943 | 38 | 104 | ||
6 | A' | 1517 | 1430 | 0.943 | 38 | 105 | ||
7 | A' | 1224 | 1130 | 0.923 | 38 | 106 | ||
8 | A' | 1102 | 1044 | 0.948 | 38 | 107 | ||
9 | A' | 904 | 780 | 0.862 | 38 | 108 | ||
10 | A" | 3670 | 3427 | 0.934 | 38 | 109 | ||
11 | A" | 3207 | 2985 | 0.931 | 38 | 110 | ||
12 | A" | 1581 | 1485 | 0.940 | 38 | 111 | ||
13 | A" | 1398 | 1335 | 0.955 | 38 | 112 | ||
14 | A" | 999 | 38 | 113 | ||||
15 | A" | 337 | 268 | 0.795 | 38 | 114 | ||
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 774 | 1.000 | 39 | 115 |
2 | Eg | 686 | 642 | 0.935 | 39 | 116 | ||
3 | T1u | 1023 | 948 | 0.926 | 39 | 117 | ||
4 | T1u | 588 | 616 | 1.046 | 39 | 118 | ||
5 | T2g | 500 | 525 | 1.051 | 39 | 119 | ||
6 | T2u | 336 | 347 | 1.034 | 39 | 120 | ||
CH2CHCH3 | Propene | 1 | A' | 3318 | 3090 | 0.931 | 40 | 121 |
2 | A' | 3233 | 3013 | 0.932 | 40 | 122 | ||
3 | A' | 3221 | 2991 | 0.928 | 40 | 123 | ||
4 | A' | 3201 | 2954 | 0.923 | 40 | 124 | ||
5 | A' | 3108 | 2871 | 0.924 | 40 | 125 | ||
6 | A' | 1771 | 1650 | 0.932 | 40 | 126 | ||
7 | A' | 1559 | 1470 | 0.943 | 40 | 127 | ||
8 | A' | 1509 | 1420 | 0.941 | 40 | 128 | ||
9 | A' | 1467 | 1378 | 0.939 | 40 | 129 | ||
10 | A' | 1361 | 1297 | 0.953 | 40 | 130 | ||
11 | A' | 1228 | 1171 | 0.953 | 40 | 131 | ||
12 | A' | 974 | 963 | 0.989 | 40 | 132 | ||
13 | A' | 956 | 920 | 0.963 | 40 | 133 | ||
14 | A' | 431 | 428 | 0.994 | 40 | 134 | ||
15 | A" | 3178 | 2954 | 0.929 | 40 | 135 | ||
16 | A" | 1543 | 1443 | 0.935 | 40 | 136 | ||
17 | A" | 1104 | 1045 | 0.947 | 40 | 137 | ||
18 | A" | 1040 | 991 | 0.953 | 40 | 138 | ||
19 | A" | 942 | 912 | 0.968 | 40 | 139 | ||
20 | A" | 591 | 578 | 0.978 | 40 | 140 | ||
21 | A" | 195 | 174 | 0.890 | 40 | 141 | ||
CH3CH2NH2 | Ethylamine | 1 | A' | 3563 | 3345 | 0.939 | 41 | 142 |
2 | A' | 3193 | 2985 | 0.935 | 41 | 143 | ||
3 | A' | 3123 | 2840 | 0.909 | 41 | 144 | ||
4 | A' | 3105 | 2860 | 0.921 | 41 | 145 | ||
5 | A' | 1716 | 1622 | 0.945 | 41 | 146 | ||
6 | A' | 1568 | 1487 | 0.948 | 41 | 147 | ||
7 | A' | 1550 | 1465 | 0.945 | 41 | 148 | ||
8 | A' | 1473 | 1378 | 0.935 | 41 | 149 | ||
9 | A' | 1433 | 1397 | 0.975 | 41 | 150 | ||
10 | A' | 1198 | 1016 | 0.848 | 41 | 151 | ||
11 | A' | 1116 | 1086 | 0.973 | 41 | 152 | ||
12 | A' | 944 | 892 | 0.945 | 41 | 153 | ||
13 | A' | 907 | 773 | 0.852 | 41 | 154 | ||
14 | A' | 412 | 403 | 0.978 | 41 | 155 | ||
15 | A" | 3654 | 3412 | 0.934 | 41 | 156 | ||
16 | A" | 3194 | 2924 | 0.916 | 41 | 157 | ||
17 | A" | 3164 | 2906 | 0.918 | 41 | 158 | ||
18 | A" | 1558 | 1455 | 0.934 | 41 | 159 | ||
19 | A" | 1432 | 1238 | 0.864 | 41 | 160 | ||
20 | A" | 1320 | 1293 | 0.980 | 41 | 161 | ||
21 | A" | 1036 | 1117 | 1.078 | 41 | 162 | ||
22 | A" | 797 | 816 | 1.024 | 41 | 163 | ||
23 | A" | 318 | 259 | 0.815 | 41 | 164 | ||
24 | A" | 270 | 218 | 0.807 | 41 | 165 | ||
C4H4N2 | Pyrazine | 1 | Ag | 3277 | 3055 | 0.932 | 42 | 166 |
2 | Ag | 1693 | 1580 | 0.933 | 42 | 167 | ||
3 | Ag | 1290 | 1233 | 0.956 | 42 | 168 | ||
4 | Ag | 1064 | 1016 | 0.955 | 42 | 169 | ||
5 | Ag | 614 | 602 | 0.980 | 42 | 170 | ||
6 | Au | 992 | 960 | 0.968 | 42 | 171 | ||
7 | Au | 364 | 350 | 0.960 | 42 | 172 | ||
8 | B1g | 960 | 927 | 0.966 | 42 | 173 | ||
9 | B1u | 3256 | 3012 | 0.925 | 42 | 174 | ||
10 | B1u | 1566 | 1483 | 0.947 | 42 | 175 | ||
11 | B1u | 1192 | 1130 | 0.948 | 42 | 176 | ||
12 | B1u | 1057 | 1018 | 0.963 | 42 | 177 | ||
13 | B2g | 974 | 983 | 1.009 | 42 | 178 | ||
14 | B2g | 752 | 756 | 1.005 | 42 | 179 | ||
15 | B2u | 3272 | 3069 | 0.938 | 42 | 180 | ||
16 | B2u | 1484 | 1411 | 0.951 | 42 | 181 | ||
17 | B2u | 1180 | 1149 | 0.973 | 42 | 182 | ||
18 | B2u | 1124 | 1063 | 0.946 | 42 | 183 | ||
19 | B3g | 3255 | 3040 | 0.934 | 42 | 184 | ||
20 | B3g | 1637 | 1525 | 0.932 | 42 | 185 | ||
21 | B3g | 1409 | 1346 | 0.955 | 42 | 186 | ||
22 | B3g | 726 | 704 | 0.969 | 42 | 187 | ||
23 | B3u | 817 | 785 | 0.960 | 42 | 188 | ||
24 | B3u | 433 | 418 | 0.965 | 42 | 189 | ||
CH3CH2CHO | Propanal | 1 | A' | 3219 | 2981 | 0.926 | 43 | 190 |
2 | A' | 3133 | 2904 | 0.927 | 43 | 191 | ||
3 | A' | 3104 | 2895 | 0.933 | 43 | 192 | ||
4 | A' | 3015 | 2809 | 0.932 | 43 | 193 | ||
5 | A' | 1873 | 1743 | 0.931 | 43 | 194 | ||
6 | A' | 1561 | 1460 | 0.935 | 43 | 195 | ||
7 | A' | 1525 | 1416 | 0.928 | 43 | 196 | ||
8 | A' | 1485 | 1390 | 0.936 | 43 | 197 | ||
9 | A' | 1465 | 1376 | 0.939 | 43 | 198 | ||
10 | A' | 1427 | 1335 | 0.936 | 43 | 199 | ||
11 | A' | 1153 | 1093 | 0.948 | 43 | 200 | ||
12 | A' | 1036 | 993 | 0.959 | 43 | 201 | ||
13 | A' | 893 | 848 | 0.950 | 43 | 202 | ||
14 | A' | 686 | 668 | 0.974 | 43 | 203 | ||
15 | A' | 269 | 271 | 1.008 | 43 | 204 | ||
16 | A" | 3224 | 2992 | 0.928 | 43 | 205 | ||
17 | A" | 3142 | 2942 | 0.936 | 43 | 206 | ||
18 | A" | 1558 | 1451 | 0.931 | 43 | 207 | ||
19 | A" | 1324 | 1250 | 0.944 | 43 | 208 | ||
20 | A" | 1189 | 1118 | 0.940 | 43 | 209 | ||
21 | A" | 927 | 892 | 0.962 | 43 | 210 | ||
22 | A" | 703 | 660 | 0.939 | 43 | 211 | ||
23 | A" | 242 | 220 | 0.908 | 43 | 212 | ||
24 | A" | 138 | 135 | 0.981 | 43 | 213 | ||
CH3SSCH3 | Disulfide, dimethyl | 1 | A | 3243 | 2990 | 0.922 | 44 | 214 |
2 | A | 3229 | 2983 | 0.924 | 44 | 215 | ||
3 | A | 3133 | 2913 | 0.930 | 44 | 216 | ||
4 | A | 1540 | 1426 | 0.926 | 44 | 217 | ||
5 | A | 1525 | 1419 | 0.931 | 44 | 218 | ||
6 | A | 1436 | 1311 | 0.913 | 44 | 219 | ||
7 | A | 1029 | 955 | 0.928 | 44 | 220 | ||
8 | A | 1022 | 949 | 0.929 | 44 | 221 | ||
9 | A | 748 | 694 | 0.928 | 44 | 222 | ||
10 | A | 524 | 509 | 0.972 | 44 | 223 | ||
11 | A | 241 | 240 | 0.997 | 44 | 224 | ||
12 | A | 160 | 134 | 0.838 | 44 | 225 | ||
13 | A | 97 | 117 | 1.206 | 44 | 226 | ||
14 | B | 3242 | 2990 | 0.922 | 44 | 227 | ||
15 | B | 3228 | 2983 | 0.924 | 44 | 228 | ||
16 | B | 3131 | 2915 | 0.931 | 44 | 229 | ||
17 | B | 1543 | 1430 | 0.927 | 44 | 230 | ||
18 | B | 1518 | 1415 | 0.932 | 44 | 231 | ||
19 | B | 1428 | 1303 | 0.912 | 44 | 232 | ||
20 | B | 1027 | 955 | 0.930 | 44 | 233 | ||
21 | B | 1020 | 949 | 0.930 | 44 | 234 | ||
22 | B | 743 | 691 | 0.930 | 44 | 235 | ||
23 | B | 271 | 274 | 1.011 | 44 | 236 | ||
24 | B | 171 | 134 | 0.785 | 44 | 237 | ||
C5H6 | 1,3-Cyclopentadiene | 1 | A1 | 3314 | 3091 | 0.933 | 45 | 238 |
2 | A1 | 3289 | 3075 | 0.935 | 45 | 239 | ||
3 | A1 | 3109 | 2886 | 0.928 | 45 | 240 | ||
4 | A1 | 1633 | 1500 | 0.919 | 45 | 241 | ||
5 | A1 | 1496 | 1378 | 0.921 | 45 | 242 | ||
6 | A1 | 1455 | 1365 | 0.938 | 45 | 243 | ||
7 | A1 | 1166 | 1106 | 0.948 | 45 | 244 | ||
8 | A1 | 1039 | 994 | 0.957 | 45 | 245 | ||
9 | A1 | 956 | 915 | 0.957 | 45 | 246 | ||
10 | A1 | 820 | 802 | 0.978 | 45 | 247 | ||
11 | A2 | 1167 | 1100 | 0.943 | 45 | 248 | ||
12 | A2 | 925 | 941 | 1.017 | 45 | 249 | ||
13 | A2 | 724 | 700 | 0.967 | 45 | 250 | ||
14 | A2 | 508 | 516 | 1.016 | 45 | 251 | ||
15 | B1 | 3150 | 2900 | 0.921 | 45 | 252 | ||
16 | B1 | 966 | 925 | 0.958 | 45 | 253 | ||
17 | B1 | 949 | 891 | 0.939 | 45 | 254 | ||
18 | B1 | 689 | 664 | 0.964 | 45 | 255 | ||
19 | B1 | 344 | 350 | 1.017 | 45 | 256 | ||
20 | B2 | 3306 | 3105 | 0.939 | 45 | 257 | ||
21 | B2 | 3280 | 3043 | 0.928 | 45 | 258 | ||
22 | B2 | 1703 | 1580 | 0.928 | 45 | 259 | ||
23 | B2 | 1370 | 1292 | 0.943 | 45 | 260 | ||
24 | B2 | 1327 | 1239 | 0.934 | 45 | 261 | ||
25 | B2 | 1151 | 1090 | 0.947 | 45 | 262 | ||
26 | B2 | 1006 | 959 | 0.954 | 45 | 263 | ||
27 | B2 | 825 | 805 | 0.976 | 45 | 264 | ||
CH3COOCH3 | methyl acetate | 1 | A' | 3262 | 3035 | 0.930 | 46 | 265 |
2 | A' | 3258 | 3031 | 0.930 | 46 | 266 | ||
3 | A' | 3142 | 2966 | 0.944 | 46 | 267 | ||
4 | A' | 3140 | 2964 | 0.944 | 46 | 268 | ||
5 | A' | 1902 | 1771 | 0.931 | 46 | 269 | ||
6 | A' | 1562 | 1460 | 0.935 | 46 | 270 | ||
7 | A' | 1538 | 1440 | 0.936 | 46 | 271 | ||
8 | A' | 1530 | 1430 | 0.934 | 46 | 272 | ||
9 | A' | 1464 | 1375 | 0.939 | 46 | 273 | ||
10 | A' | 1346 | 1248 | 0.927 | 46 | 274 | ||
11 | A' | 1249 | 1159 | 0.928 | 46 | 275 | ||
12 | A' | 1132 | 1060 | 0.937 | 46 | 276 | ||
13 | A' | 1027 | 980 | 0.954 | 46 | 277 | ||
14 | A' | 893 | 844 | 0.945 | 46 | 278 | ||
15 | A' | 661 | 639 | 0.966 | 46 | 279 | ||
16 | A' | 433 | 429 | 0.992 | 46 | 280 | ||
17 | A' | 295 | 303 | 1.028 | 46 | 281 | ||
18 | A" | 3230 | 3005 | 0.930 | 46 | 282 | ||
19 | A" | 3224 | 2994 | 0.929 | 46 | 283 | ||
20 | A" | 1551 | 1460 | 0.941 | 46 | 284 | ||
21 | A" | 1538 | 1430 | 0.930 | 46 | 285 | ||
22 | A" | 1214 | 1187 | 0.978 | 46 | 286 | ||
23 | A" | 1103 | 1036 | 0.939 | 46 | 287 | ||
24 | A" | 614 | 607 | 0.989 | 46 | 288 | ||
25 | A" | 182 | 187 | 1.028 | 46 | 289 | ||
26 | A" | 155 | 136 | 0.878 | 46 | 290 | ||
27 | A" | 83 | 110 | 1.327 | 46 | 291 | ||
C5H8 | Cyclopentene | 1 | A' | 3289 | 3066 | 0.932 | 47 | 292 |
2 | A' | 3192 | 2958 | 0.927 | 47 | 293 | ||
3 | A' | 3158 | 2916 | 0.923 | 47 | 294 | ||
4 | A' | 3133 | 2902 | 0.926 | 47 | 295 | ||
5 | A' | 3102 | 2852 | 0.920 | 47 | 296 | ||
6 | A' | 1734 | 1616 | 0.932 | 47 | 297 | ||
7 | A' | 1573 | 1467 | 0.932 | 47 | 298 | ||
8 | A' | 1546 | 1449 | 0.937 | 47 | 299 | ||
9 | A' | 1389 | 1302 | 0.938 | 47 | 300 | ||
10 | A' | 1276 | 1284 | 1.006 | 47 | 301 | ||
11 | A' | 1165 | 1213 | 1.041 | 47 | 302 | ||
12 | A' | 1106 | 1048 | 0.947 | 47 | 303 | ||
13 | A' | 1007 | 964 | 0.957 | 47 | 304 | ||
14 | A' | 940 | 962 | 1.023 | 47 | 305 | ||
15 | A' | 856 | 904 | 1.056 | 47 | 306 | ||
16 | A' | 730 | 692 | 0.947 | 47 | 307 | ||
17 | A' | 614 | 603 | 0.982 | 47 | 308 | ||
18 | A' | 169 | 254 | 1.504 | 47 | 309 | ||
19 | A" | 3264 | 3039 | 0.931 | 47 | 310 | ||
20 | A" | 3156 | 2967 | 0.940 | 47 | 311 | ||
21 | A" | 3102 | 2927 | 0.944 | 47 | 312 | ||
22 | A" | 1556 | 1467 | 0.943 | 47 | 313 | ||
23 | A" | 1432 | 1432 | 1.000 | 47 | 314 | ||
24 | A" | 1380 | 1356 | 0.983 | 47 | 315 | ||
25 | A" | 1354 | 1302 | 0.962 | 47 | 316 | ||
26 | A" | 1269 | 1297 | 1.022 | 47 | 317 | ||
27 | A" | 1187 | 1207 | 1.017 | 47 | 318 | ||
28 | A" | 1078 | 1113 | 1.032 | 47 | 319 | ||
29 | A" | 975 | 1082 | 1.110 | 47 | 320 | ||
30 | A" | 950 | 937 | 0.986 | 47 | 321 | ||
31 | A" | 924 | 800 | 0.866 | 47 | 322 | ||
32 | A" | 790 | 702 | 0.889 | 47 | 323 | ||
33 | A" | 392 | 387 | 0.986 | 47 | 324 | ||
C5H8 | 1,4-Pentadiene | 1 | A | 3317 | 3080 | 0.929 | 48 | 325 |
2 | A | 3233 | 3012 | 0.932 | 48 | 326 | ||
3 | A | 3220 | 3012 | 0.935 | 48 | 327 | ||
4 | A | 3100 | 2900 | 0.935 | 48 | 328 | ||
5 | A | 1769 | 1644 | 0.929 | 48 | 329 | ||
6 | A | 1538 | 1433 | 0.932 | 48 | 330 | ||
7 | A | 1502 | 1413 | 0.941 | 48 | 331 | ||
8 | A | 1355 | 1295 | 0.956 | 48 | 332 | ||
9 | A | 1300 | 1263 | 0.971 | 48 | 333 | ||
10 | A | 1115 | 1120 | 1.004 | 48 | 334 | ||
11 | A | 1041 | 995 | 0.956 | 48 | 335 | ||
12 | A | 949 | 918 | 0.967 | 48 | 336 | ||
13 | A | 939 | 876 | 0.932 | 48 | 337 | ||
14 | A | 686 | 562 | 0.819 | 48 | 338 | ||
15 | A | 378 | 421 | 1.115 | 48 | 339 | ||
16 | A | 302 | 137 | 0.453 | 48 | 340 | ||
17 | A | 87 | 102 | 1.170 | 48 | 341 | ||
C4H9N | Pyrrolidine | 1 | A' | 3612 | 3356 | 0.929 | 49 | 342 |
2 | A' | 3207 | 2975 | 0.928 | 49 | 343 | ||
3 | A' | 3170 | 2927 | 0.923 | 49 | 344 | ||
4 | A' | 3151 | 2889 | 0.917 | 49 | 345 | ||
5 | A' | 3037 | 2824 | 0.930 | 49 | 346 | ||
6 | A' | 1594 | 1484 | 0.931 | 49 | 347 | ||
7 | A' | 1569 | 1447 | 0.922 | 49 | 348 | ||
8 | A' | 1452 | 1292 | 0.890 | 49 | 349 | ||
9 | A' | 1371 | 1273 | 0.929 | 49 | 350 | ||
10 | A' | 1292 | 1228 | 0.951 | 49 | 351 | ||
11 | A' | 1270 | 1181 | 0.930 | 49 | 352 | ||
12 | A' | 1108 | 974 | 0.879 | 49 | 353 | ||
13 | A' | 1037 | 920 | 0.887 | 49 | 354 | ||
14 | A' | 978 | 901 | 0.921 | 49 | 355 | ||
15 | A' | 937 | 871 | 0.929 | 49 | 356 | ||
16 | A' | 921 | 832 | 0.904 | 49 | 357 | ||
17 | A' | 794 | 789 | 0.994 | 49 | 358 | ||
18 | A' | 595 | 579 | 0.973 | 49 | 359 | ||
19 | A' | 305 | 299 | 0.982 | 49 | 360 | ||
20 | A" | 3189 | 2967 | 0.930 | 49 | 361 | ||
21 | A" | 3165 | 2916 | 0.921 | 49 | 362 | ||
22 | A" | 3142 | 2879 | 0.916 | 49 | 363 | ||
23 | A" | 3033 | 2818 | 0.929 | 49 | 364 | ||
24 | A" | 1577 | 1459 | 0.925 | 49 | 365 | ||
25 | A" | 1547 | 1412 | 0.913 | 49 | 366 | ||
26 | A" | 1484 | 1341 | 0.904 | 49 | 367 | ||
27 | A" | 1374 | 1268 | 0.923 | 49 | 368 | ||
28 | A" | 1351 | 1211 | 0.897 | 49 | 369 | ||
29 | A" | 1289 | 1203 | 0.934 | 49 | 370 | ||
30 | A" | 1241 | 1171 | 0.943 | 49 | 371 | ||
31 | A" | 1173 | 1099 | 0.937 | 49 | 372 | ||
32 | A" | 1138 | 1023 | 0.899 | 49 | 373 | ||
33 | A" | 967 | 883 | 0.913 | 49 | 374 | ||
34 | A" | 896 | 848 | 0.946 | 49 | 375 | ||
35 | A" | 643 | 600 | 0.934 | 49 | 376 | ||
36 | A" | 65 | 65 | 1.003 | 49 | 377 | ||
C8H8 | cubane | 1 | A1g | 3226 | 2995 | 0.928 | 50 | 378 |
2 | A1g | 1050 | 1002 | 0.954 | 50 | 379 | ||
3 | A2u | 3192 | 2978 | 0.933 | 50 | 380 | ||
4 | A2u | 1037 | 839 | 0.809 | 50 | 381 | ||
5 | Eg | 1167 | 1083 | 0.928 | 50 | 382 | ||
6 | Eg | 946 | 912 | 0.964 | 50 | 383 | ||
7 | Eu | 1164 | 1151 | 0.989 | 50 | 384 | ||
8 | Eu | 615 | 617 | 1.004 | 50 | 385 | ||
9 | T1g | 1189 | 1130 | 0.950 | 50 | 386 | ||
10 | T1u | 3208 | 2978 | 0.928 | 50 | 387 | ||
11 | T1u | 1319 | 1230 | 0.932 | 50 | 388 | ||
12 | T1u | 891 | 853 | 0.957 | 50 | 389 | ||
13 | T2g | 3201 | 2970 | 0.928 | 50 | 390 | ||
14 | T2g | 1266 | 1182 | 0.934 | 50 | 391 | ||
15 | T2g | 866 | 821 | 0.948 | 50 | 392 | ||
16 | T2g | 674 | 665 | 0.987 | 50 | 393 | ||
17 | T2u | 1121 | 1036 | 0.924 | 50 | 394 | ||
18 | T2u | 870 | 829 | 0.953 | 50 | 395 |
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300 | ![]() |
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250 | ![]() |
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200 | ![]() |
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150 | ![]() |
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100 | ![]() |
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50 | ![]() |
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0 | ![]() |
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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 |