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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 | ||
0.956 ± 0.068 | 102 | 658 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4431 | 4161 | 0.939 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1397 | 1360 | 0.974 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 332 | 346 | 1.043 | 3 | 3 |
NaH | sodium hydride | 1 | Σ | 1110 | 1133 | 1.021 | 4 | 4 |
Na2 | Sodium diatomic | 1 | Σg | 140 | 158 | 1.128 | 5 | 5 |
BeH | beryllium monohydride | 1 | Σ | 2078 | 1987 | 0.956 | 6 | 6 |
MgH | magnesium monohydride | 1 | Σ | 1440 | 1432 | 0.994 | 7 | 7 |
BH | Boron monohydride | 1 | Σ | 2388 | 2269 | 0.950 | 8 | 8 |
SiH | Silylidyne | 1 | Σ | 2033 | 1971 | 0.970 | 9 | 9 |
CN | Cyano radical | 1 | Σ | 2122 | 2042 | 0.963 | 10 | 10 |
N2 | Nitrogen diatomic | 1 | Σg | 2356 | 2330 | 0.989 | 11 | 11 |
1 | Σg | 1725 | 1733 | 1.005 | 11 | 12 | ||
PH | phosphorus monohydride | 1 | Σ | 2343 | 2276 | 0.972 | 12 | 13 |
P2 | Phosphorus diatomic | 1 | Σg | 758 | 775 | 1.022 | 13 | 14 |
OH | Hydroxyl radical | 1 | Σ | 3715 | 3570 | 0.961 | 14 | 15 |
LiO | lithium oxide | 1 | Σ | 774 | 799 | 1.032 | 15 | 16 |
BeO | beryllium oxide | 1 | Σ | 1404 | 1435 | 1.022 | 16 | 17 |
BO | boron monoxide | 1 | Σ | 1874 | 1862 | 0.993 | 17 | 18 |
CO | Carbon monoxide | 1 | Σ | 2165 | 2143 | 0.990 | 18 | 19 |
1 | Σ | 1763 | 18 | 20 | ||||
NaO | sodium monoxide | 1 | Σ | 466 | 19 | 21 | ||
HS | Mercapto radical | 1 | Σ | 2690 | 2599 | 0.966 | 20 | 22 |
SO | Sulfur monoxide | 1 | Σ | 1101 | 1138 | 1.033 | 21 | 23 |
1 | Σ | 1033 | 1054 | 1.020 | 21 | 24 | ||
S2 | Sulfur diatomic | 1 | Σg | 692 | 720 | 1.041 | 22 | 25 |
HF | Hydrogen fluoride | 1 | Σ | 4155 | 3961 | 0.954 | 23 | 26 |
LiF | lithium fluoride | 1 | Σ | 875 | 896 | 1.024 | 24 | 27 |
CF | Fluoromethylidyne | 1 | Σ | 1309 | 1286 | 0.982 | 25 | 28 |
F2 | Fluorine diatomic | 1 | Σg | 874 | 894 | 1.022 | 26 | 29 |
NaF | sodium fluoride | 1 | Σ | 520 | 529 | 1.016 | 27 | 30 |
SiF | silicon monofluoride | 1 | Σ | 822 | 848 | 1.032 | 28 | 31 |
SF | Monosulfur monofluoride | 1 | Σ | 796 | 829 | 1.041 | 29 | 32 |
HCl | Hydrogen chloride | 1 | Σ | 3004 | 2886 | 0.961 | 30 | 33 |
LiCl | lithium chloride | 1 | Σ | 623 | 634 | 1.018 | 31 | 34 |
ClF | Chlorine monofluoride | 1 | Σ | 734 | 773 | 1.054 | 32 | 35 |
NaCl | Sodium Chloride | 1 | Σ | 344 | 361 | 1.049 | 33 | 36 |
AlCl | Aluminum monochloride | 1 | Σ | 489 | 478 | 0.976 | 34 | 37 |
SCl | sulfur monochloride | 1 | Σ | 542 | 577 | 1.065 | 35 | 38 |
Cl2 | Chlorine diatomic | 1 | Σg | 519 | 554 | 1.068 | 36 | 39 |
BeH2 | beryllium dihydride | 2 | Σu | 2288 | 2159 | 0.944 | 37 | 40 |
3 | Πu | 748 | 698 | 0.933 | 37 | 41 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1616 | 1572 | 0.973 | 38 | 42 |
3 | Πu | 471 | 440 | 0.934 | 38 | 43 | ||
SiH2 | silicon dihydride | 1 | A1 | 2072 | 1996 | 0.963 | 39 | 44 |
2 | A1 | 1045 | 999 | 0.956 | 39 | 45 | ||
3 | B2 | 2066 | 1993 | 0.965 | 39 | 46 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3472 | 3312 | 0.954 | 40 | 47 |
2 | Σ | 2127 | 2089 | 0.982 | 40 | 48 | ||
3 | Π | 720 | 712 | 0.989 | 40 | 49 | ||
H2O | Water | 1 | A1 | 3831 | 3657 | 0.955 | 41 | 50 |
2 | A1 | 1631 | 1595 | 0.978 | 41 | 51 | ||
3 | B2 | 3942 | 3756 | 0.953 | 41 | 52 | ||
HBO | Boron hydride oxide | 1 | Σ | 2902 | 2850 | 0.982 | 42 | 53 |
2 | Σ | 1829 | 1826 | 0.998 | 42 | 54 | ||
3 | Π | 750 | 756 | 1.008 | 42 | 55 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3656 | 3436 | 0.940 | 43 | 56 |
2 | A' | 1407 | 1392 | 0.989 | 43 | 57 | ||
3 | A' | 1106 | 1098 | 0.992 | 43 | 58 | ||
CO2 | Carbon dioxide | 1 | Σg | 1355 | 1333 | 0.984 | 44 | 59 |
2 | Σu | 2404 | 2349 | 0.977 | 44 | 60 | ||
3 | Πu | 669 | 667 | 0.997 | 44 | 61 | ||
N2O | Nitrous oxide | 1 | Σ | 2274 | 2224 | 0.978 | 45 | 62 |
2 | Σ | 1285 | 1285 | 1.000 | 45 | 63 | ||
3 | Π | 529 | 589 | 1.114 | 45 | 64 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2726 | 2615 | 0.959 | 46 | 65 |
2 | A1 | 1223 | 1183 | 0.967 | 46 | 66 | ||
3 | B2 | 2743 | 2626 | 0.957 | 46 | 67 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2096 | 2062 | 0.984 | 47 | 68 |
2 | Σ | 863 | 859 | 0.995 | 47 | 69 | ||
3 | Π | 509 | 520 | 1.021 | 47 | 70 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1092 | 1151 | 1.054 | 48 | 71 |
2 | A1 | 490 | 518 | 1.057 | 48 | 72 | ||
3 | B2 | 1277 | 1362 | 1.067 | 48 | 73 | ||
CF2 | Difluoromethylene | 1 | A1 | 1250 | 1225 | 0.980 | 49 | 74 |
2 | A1 | 680 | 667 | 0.981 | 49 | 75 | ||
3 | B2 | 1147 | 1114 | 0.972 | 49 | 76 | ||
HOCl | hypochlorous acid | 1 | A' | 3795 | 3609 | 0.951 | 50 | 77 |
2 | A' | 1213 | 1239 | 1.021 | 50 | 78 | ||
3 | A' | 702 | 724 | 1.031 | 50 | 79 | ||
BH3 | boron trihydride | 2 | A2" | 1181 | 1148 | 0.972 | 51 | 80 |
3 | E' | 2733 | 2602 | 0.952 | 51 | 81 | ||
4 | E' | 1243 | 1197 | 0.963 | 51 | 82 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1947 | 1900 | 0.976 | 52 | 83 |
2 | A2" | 729 | 698 | 0.957 | 52 | 84 | ||
3 | E' | 1957 | 1883 | 0.962 | 52 | 85 | ||
4 | E' | 796 | 783 | 0.984 | 52 | 86 | ||
C2H2 | Acetylene | 1 | Σg | 3529 | 3374 | 0.956 | 53 | 87 |
2 | Σg | 2012 | 1974 | 0.981 | 53 | 88 | ||
3 | Σu | 3435 | 3289 | 0.957 | 53 | 89 | ||
4 | Πg | 157 | 612 | 3.888 | 53 | 90 | ||
5 | Πu | 721 | 730 | 1.012 | 53 | 91 | ||
SiH3 | Silyl radical | 1 | A1 | 2226 | 2136 | 0.960 | 54 | 92 |
2 | A1 | 782 | 728 | 0.931 | 54 | 93 | ||
3 | E | 2264 | 2185 | 0.965 | 54 | 94 | ||
4 | E | 939 | 922 | 0.982 | 54 | 95 | ||
NH3 | Ammonia | 1 | A1 | 3484 | 3337 | 0.958 | 55 | 96 |
2 | A1 | 1098 | 950 | 0.865 | 55 | 97 | ||
3 | E | 3622 | 3444 | 0.951 | 55 | 98 | ||
4 | E | 1662 | 1627 | 0.979 | 55 | 99 | ||
C2N2 | Cyanogen | 1 | Σg | 2379 | 2330 | 0.979 | 56 | 100 |
2 | Σg | 860 | 846 | 0.983 | 56 | 101 | ||
3 | Σu | 2190 | 2158 | 0.986 | 56 | 102 | ||
4 | Πg | 468 | 503 | 1.075 | 56 | 103 | ||
5 | Πu | 227 | 234 | 1.031 | 56 | 104 | ||
PH3 | Phosphine | 1 | A1 | 2424 | 2323 | 0.958 | 57 | 105 |
2 | A1 | 1053 | 992 | 0.942 | 57 | 106 | ||
3 | E | 2430 | 2328 | 0.958 | 57 | 107 | ||
4 | E | 1158 | 1118 | 0.965 | 57 | 108 | ||
H2CO | Formaldehyde | 1 | A1 | 2952 | 2782 | 0.943 | 58 | 109 |
2 | A1 | 1777 | 1746 | 0.983 | 58 | 110 | ||
3 | A1 | 1570 | 1500 | 0.955 | 58 | 111 | ||
4 | B1 | 1196 | 1167 | 0.976 | 58 | 112 | ||
5 | B2 | 3020 | 2843 | 0.941 | 58 | 113 | ||
6 | B2 | 1291 | 1249 | 0.968 | 58 | 114 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3803 | 3599 | 0.946 | 59 | 115 |
2 | A | 1434 | 1402 | 0.978 | 59 | 116 | ||
3 | A | 887 | 877 | 0.989 | 59 | 117 | ||
4 | A | 347 | 371 | 1.070 | 59 | 118 | ||
5 | B | 3802 | 3608 | 0.949 | 59 | 119 | ||
6 | B | 1272 | 1266 | 0.995 | 59 | 120 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3100 | 2971 | 0.958 | 60 | 121 |
2 | A1 | 1528 | 1456 | 0.953 | 60 | 122 | ||
3 | A1 | 1050 | 1059 | 1.009 | 60 | 123 | ||
4 | B1 | 1007 | 990 | 0.983 | 60 | 124 | ||
5 | B2 | 3193 | 3025 | 0.947 | 60 | 125 | ||
6 | B2 | 1025 | 991 | 0.967 | 60 | 126 | ||
H2S2 | Disulfane | 1 | A | 2686 | 2556 | 0.951 | 61 | 127 |
2 | A | 903 | 882 | 0.977 | 61 | 128 | ||
3 | A | 505 | 515 | 1.018 | 61 | 129 | ||
4 | A | 423 | 417 | 0.987 | 61 | 130 | ||
5 | B | 2687 | 2559 | 0.952 | 61 | 131 | ||
6 | B | 901 | 878 | 0.974 | 61 | 132 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 900 | 888 | 0.987 | 62 | 133 |
2 | A2" | 702 | 691 | 0.984 | 62 | 134 | ||
3 | E' | 1491 | 1449 | 0.972 | 62 | 135 | ||
4 | E' | 477 | 480 | 1.006 | 62 | 136 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 681 | 690 | 1.013 | 63 | 137 |
2 | A2" | 301 | 297 | 0.988 | 63 | 138 | ||
3 | E' | 947 | 935 | 0.987 | 63 | 139 | ||
4 | E' | 243 | 263 | 1.084 | 63 | 140 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 703 | 752 | 1.069 | 64 | 141 |
2 | A1 | 492 | 529 | 1.074 | 64 | 142 | ||
3 | A1 | 303 | 328 | 1.083 | 64 | 143 | ||
4 | B1 | 299 | 328 | 1.095 | 64 | 144 | ||
5 | B2 | 690 | 702 | 1.018 | 64 | 145 | ||
6 | B2 | 405 | 442 | 1.091 | 64 | 146 | ||
CH4 | Methane | 1 | A1 | 3046 | 2917 | 0.958 | 65 | 147 |
2 | E | 1555 | 1534 | 0.986 | 65 | 148 | ||
3 | T2 | 3168 | 3019 | 0.953 | 65 | 149 | ||
4 | T2 | 1368 | 1306 | 0.955 | 65 | 150 | ||
SiH4 | Silane | 1 | A1 | 2259 | 2187 | 0.968 | 66 | 151 |
2 | E | 982 | 975 | 0.993 | 66 | 152 | ||
3 | T2 | 2270 | 2191 | 0.965 | 66 | 153 | ||
4 | T2 | 933 | 914 | 0.980 | 66 | 154 | ||
NH2OH | hydroxylamine | 1 | A' | 3849 | 3650 | 0.948 | 67 | 155 |
2 | A' | 3454 | 3294 | 0.954 | 67 | 156 | ||
3 | A' | 1661 | 1605 | 0.966 | 67 | 157 | ||
4 | A' | 1408 | 1353 | 0.961 | 67 | 158 | ||
5 | A' | 1165 | 1115 | 0.957 | 67 | 159 | ||
6 | A' | 934 | 895 | 0.959 | 67 | 160 | ||
7 | A" | 3546 | 3359 | 0.947 | 67 | 161 | ||
8 | A" | 1321 | 1295 | 0.980 | 67 | 162 | ||
9 | A" | 433 | 386 | 0.890 | 67 | 163 | ||
CH2CO | Ketene | 1 | A1 | 3214 | 3070 | 0.955 | 68 | 164 |
2 | A1 | 2202 | 2152 | 0.977 | 68 | 165 | ||
3 | A1 | 1428 | 1388 | 0.972 | 68 | 166 | ||
4 | A1 | 1155 | 1118 | 0.968 | 68 | 167 | ||
5 | B1 | 559 | 588 | 1.051 | 68 | 168 | ||
6 | B1 | 445 | 528 | 1.188 | 68 | 169 | ||
7 | B2 | 3322 | 3166 | 0.953 | 68 | 170 | ||
8 | B2 | 1001 | 977 | 0.976 | 68 | 171 | ||
9 | B2 | 442 | 433 | 0.980 | 68 | 172 | ||
HCOOH | Formic acid | 1 | A' | 3766 | 3570 | 0.948 | 69 | 173 |
2 | A' | 3108 | 2943 | 0.947 | 69 | 174 | ||
3 | A' | 1818 | 1770 | 0.974 | 69 | 175 | ||
4 | A' | 1445 | 1387 | 0.960 | 69 | 176 | ||
5 | A' | 1327 | 1229 | 0.926 | 69 | 177 | ||
6 | A' | 1135 | 1105 | 0.973 | 69 | 178 | ||
7 | A' | 636 | 625 | 0.983 | 69 | 179 | ||
8 | A" | 1050 | 1033 | 0.984 | 69 | 180 | ||
9 | A" | 667 | 638 | 0.957 | 69 | 181 | ||
CH3F | Methyl fluoride | 1 | A1 | 3059 | 2930 | 0.958 | 70 | 182 |
2 | A1 | 1527 | 1464 | 0.959 | 70 | 183 | ||
3 | A1 | 1071 | 1049 | 0.979 | 70 | 184 | ||
4 | E | 3152 | 3006 | 0.954 | 70 | 185 | ||
5 | E | 1514 | 1467 | 0.969 | 70 | 186 | ||
6 | E | 1221 | 1182 | 0.968 | 70 | 187 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3096 | 2966 | 0.958 | 71 | 188 |
2 | A1 | 1429 | 1355 | 0.948 | 71 | 189 | ||
3 | A1 | 742 | 732 | 0.986 | 71 | 190 | ||
4 | E | 3203 | 3042 | 0.950 | 71 | 191 | ||
5 | E | 1489 | 1455 | 0.977 | 71 | 192 | ||
6 | E | 1047 | 1015 | 0.969 | 71 | 193 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2309 | 2224 | 0.963 | 72 | 194 |
2 | A1 | 957 | 954 | 0.997 | 72 | 195 | ||
3 | A1 | 528 | 527 | 0.998 | 72 | 196 | ||
4 | A1 | 189 | 188 | 0.994 | 72 | 197 | ||
5 | A2 | 726 | 710 | 0.979 | 72 | 198 | ||
6 | B1 | 2328 | 2237 | 0.961 | 72 | 199 | ||
7 | B1 | 604 | 602 | 0.997 | 72 | 200 | ||
8 | B2 | 896 | 876 | 0.977 | 72 | 201 | ||
9 | B2 | 593 | 590 | 0.996 | 72 | 202 | ||
CH2BrCl | Methane, bromochloro- | 1 | A' | 3157 | 3003 | 0.951 | 73 | 203 |
2 | A' | 1469 | 1482 | 1.009 | 73 | 204 | ||
3 | A' | 1295 | 1231 | 0.951 | 73 | 205 | ||
4 | A' | 757 | 744 | 0.983 | 73 | 206 | ||
5 | A' | 614 | 614 | 1.000 | 73 | 207 | ||
6 | A' | 228 | 229 | 1.005 | 73 | 208 | ||
7 | A" | 3244 | 3066 | 0.945 | 73 | 209 | ||
8 | A" | 1166 | 1128 | 0.968 | 73 | 210 | ||
9 | A" | 861 | 852 | 0.989 | 73 | 211 | ||
C2H4 | Ethylene | 1 | Ag | 3171 | 3026 | 0.955 | 74 | 212 |
2 | Ag | 1676 | 1623 | 0.968 | 74 | 213 | ||
3 | Ag | 1378 | 1342 | 0.974 | 74 | 214 | ||
4 | Au | 1031 | 1023 | 0.992 | 74 | 215 | ||
5 | B1u | 3154 | 2989 | 0.948 | 74 | 216 | ||
6 | B1u | 1490 | 1444 | 0.969 | 74 | 217 | ||
7 | B2g | 756 | 940 | 1.242 | 74 | 218 | ||
8 | B2u | 3262 | 3105 | 0.952 | 74 | 219 | ||
9 | B2u | 829 | 826 | 0.996 | 74 | 220 | ||
10 | B3g | 3235 | 3086 | 0.954 | 74 | 221 | ||
11 | B3g | 1241 | 1217 | 0.981 | 74 | 222 | ||
12 | B3u | 936 | 949 | 1.014 | 74 | 223 | ||
C4H2 | Diacetylene | 6 | Πg | 573 | 627 | 1.093 | 75 | 224 |
7 | Πg | 252 | 482 | 1.916 | 75 | 225 | ||
8 | Πu | 553 | 630 | 1.139 | 75 | 226 | ||
9 | Πu | 173 | 231 | 1.335 | 75 | 227 | ||
N2H4 | Hydrazine | 1 | A | 3588 | 3398 | 0.947 | 76 | 228 |
2 | A | 3481 | 3329 | 0.956 | 76 | 229 | ||
3 | A | 1697 | 1642 | 0.967 | 76 | 230 | ||
4 | A | 1347 | 1275 | 0.947 | 76 | 231 | ||
5 | A | 1127 | 1076 | 0.955 | 76 | 232 | ||
6 | A | 878 | 780 | 0.889 | 76 | 233 | ||
7 | A | 430 | 377 | 0.876 | 76 | 234 | ||
8 | B | 3592 | 3350 | 0.933 | 76 | 235 | ||
9 | B | 3471 | 3314 | 0.955 | 76 | 236 | ||
10 | B | 1670 | 1628 | 0.975 | 76 | 237 | ||
11 | B | 1317 | 1275 | 0.968 | 76 | 238 | ||
12 | B | 1047 | 966 | 0.922 | 76 | 239 | ||
CH3OH | Methyl alcohol | 1 | A' | 3857 | 3681 | 0.954 | 77 | 240 |
2 | A' | 3149 | 3000 | 0.953 | 77 | 241 | ||
3 | A' | 3020 | 2844 | 0.942 | 77 | 242 | ||
4 | A' | 1528 | 1477 | 0.967 | 77 | 243 | ||
5 | A' | 1514 | 1455 | 0.961 | 77 | 244 | ||
6 | A' | 1394 | 1345 | 0.965 | 77 | 245 | ||
7 | A' | 1095 | 1060 | 0.968 | 77 | 246 | ||
8 | A' | 1065 | 1033 | 0.970 | 77 | 247 | ||
9 | A" | 3078 | 2960 | 0.962 | 77 | 248 | ||
10 | A" | 1503 | 1477 | 0.982 | 77 | 249 | ||
11 | A" | 1194 | 1165 | 0.975 | 77 | 250 | ||
12 | A" | 331 | 200 | 0.605 | 77 | 251 | ||
CHONH2 | formamide | 1 | A' | 3755 | 3564 | 0.949 | 78 | 252 |
2 | A' | 3612 | 3439 | 0.952 | 78 | 253 | ||
3 | A' | 2997 | 2854 | 0.952 | 78 | 254 | ||
4 | A' | 1796 | 1754 | 0.976 | 78 | 255 | ||
5 | A' | 1632 | 1577 | 0.966 | 78 | 256 | ||
6 | A' | 1445 | 1390 | 0.962 | 78 | 257 | ||
7 | A' | 1272 | 1258 | 0.989 | 78 | 258 | ||
8 | A' | 1055 | 1046 | 0.991 | 78 | 259 | ||
9 | A' | 570 | 581 | 1.019 | 78 | 260 | ||
10 | A" | 1025 | 1021 | 0.996 | 78 | 261 | ||
11 | A" | 612 | 603 | 0.985 | 78 | 262 | ||
12 | A" | 354i | 289 | -0.816 | 78 | 263 | ||
CH2NOH | formaldoxime | 1 | A' | 3842 | 3650 | 0.950 | 79 | 264 |
2 | A' | 3269 | 3110 | 0.951 | 79 | 265 | ||
3 | A' | 3138 | 2973 | 0.947 | 79 | 266 | ||
4 | A' | 1682 | 1639 | 0.975 | 79 | 267 | ||
5 | A' | 1470 | 1410 | 0.960 | 79 | 268 | ||
6 | A' | 1355 | 1319 | 0.974 | 79 | 269 | ||
7 | A' | 1196 | 1166 | 0.975 | 79 | 270 | ||
8 | A' | 906 | 893 | 0.985 | 79 | 271 | ||
9 | A' | 533 | 530 | 0.995 | 79 | 272 | ||
10 | A" | 937 | 953 | 1.016 | 79 | 273 | ||
11 | A" | 779 | 774 | 0.994 | 79 | 274 | ||
12 | A" | 378 | 400 | 1.059 | 79 | 275 | ||
CH3SH | Methanethiol | 1 | A' | 3173 | 3000 | 0.946 | 80 | 276 |
2 | A' | 3076 | 2931 | 0.953 | 80 | 277 | ||
3 | A' | 2714 | 2597 | 0.957 | 80 | 278 | ||
4 | A' | 1493 | 1475 | 0.988 | 80 | 279 | ||
5 | A' | 1403 | 1335 | 0.952 | 80 | 280 | ||
6 | A' | 1109 | 1074 | 0.968 | 80 | 281 | ||
7 | A' | 805 | 803 | 0.997 | 80 | 282 | ||
8 | A' | 719 | 708 | 0.985 | 80 | 283 | ||
9 | A" | 3169 | 3000 | 0.947 | 80 | 284 | ||
10 | A" | 1470 | 1430 | 0.973 | 80 | 285 | ||
11 | A" | 990 | 976 | 0.985 | 80 | 286 | ||
CF2CCl2 | difluorodichloroethylene | 1 | A1 | 1786 | 1749 | 0.979 | 81 | 287 |
2 | A1 | 1043 | 1032 | 0.990 | 81 | 288 | ||
3 | A1 | 629 | 622 | 0.989 | 81 | 289 | ||
4 | A1 | 436 | 434 | 0.996 | 81 | 290 | ||
5 | A1 | 262 | 258 | 0.983 | 81 | 291 | ||
6 | A2 | 152 | 167 | 1.098 | 81 | 292 | ||
7 | B1 | 544 | 564 | 1.037 | 81 | 293 | ||
8 | B1 | 312 | 323 | 1.035 | 81 | 294 | ||
9 | B2 | 1346 | 1327 | 0.986 | 81 | 295 | ||
10 | B2 | 998 | 989 | 0.991 | 81 | 296 | ||
11 | B2 | 459 | 459 | 1.000 | 81 | 297 | ||
12 | B2 | 187 | 192 | 1.025 | 81 | 298 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1155 | 1122 | 0.971 | 82 | 299 |
2 | A1 | 410 | 401 | 0.977 | 82 | 300 | ||
3 | A1 | 178 | 176 | 0.990 | 82 | 301 | ||
5 | B2 | 744 | 728 | 0.979 | 82 | 302 | ||
6 | B2 | 301 | 289 | 0.961 | 82 | 303 | ||
7 | E | 941 | 917 | 0.975 | 82 | 304 | ||
8 | E | 504 | 512 | 1.016 | 82 | 305 | ||
9 | E | 101 | 104 | 1.034 | 82 | 306 | ||
CH3NH2 | methyl amine | 1 | A' | 3508 | 3361 | 0.958 | 83 | 307 |
2 | A' | 3093 | 2961 | 0.957 | 83 | 308 | ||
3 | A' | 3005 | 2820 | 0.938 | 83 | 309 | ||
4 | A' | 1665 | 1623 | 0.975 | 83 | 310 | ||
5 | A' | 1509 | 1473 | 0.976 | 83 | 311 | ||
6 | A' | 1483 | 1430 | 0.964 | 83 | 312 | ||
7 | A' | 1202 | 1130 | 0.940 | 83 | 313 | ||
8 | A' | 1068 | 1044 | 0.978 | 83 | 314 | ||
9 | A' | 891 | 780 | 0.876 | 83 | 315 | ||
10 | A" | 3596 | 3427 | 0.953 | 83 | 316 | ||
11 | A" | 3133 | 2985 | 0.953 | 83 | 317 | ||
12 | A" | 1529 | 1485 | 0.971 | 83 | 318 | ||
13 | A" | 1369 | 1335 | 0.975 | 83 | 319 | ||
14 | A" | 983 | 83 | 320 | ||||
15 | A" | 323 | 268 | 0.829 | 83 | 321 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3677 | 3447 | 0.938 | 84 | 322 |
2 | A' | 3312 | 3102 | 0.937 | 84 | 323 | ||
3 | A' | 1508 | 1441 | 0.955 | 84 | 324 | ||
4 | A' | 1466 | 1384 | 0.944 | 84 | 325 | ||
5 | A' | 1269 | 1259 | 0.992 | 84 | 326 | ||
6 | A' | 1267 | 1159 | 0.915 | 84 | 327 | ||
7 | A' | 1151 | 1084 | 0.942 | 84 | 328 | ||
8 | A' | 1057 | 1015 | 0.960 | 84 | 329 | ||
9 | A' | 1029 | 1002 | 0.974 | 84 | 330 | ||
10 | A' | 998 | 969 | 0.971 | 84 | 331 | ||
11 | A' | 941 | 925 | 0.983 | 84 | 332 | ||
12 | A" | 801 | 906 | 1.131 | 84 | 333 | ||
13 | A" | 700 | 663 | 0.947 | 84 | 334 | ||
14 | A" | 666 | 658 | 0.988 | 84 | 335 | ||
15 | A" | 432 | 578 | 1.339 | 84 | 336 | ||
C2H4S | Thiirane | 1 | A1 | 3154 | 3014 | 0.955 | 85 | 337 |
2 | A1 | 1523 | 1457 | 0.957 | 85 | 338 | ||
5 | A1 | 637 | 627 | 0.985 | 85 | 339 | ||
11 | B1 | 852 | 824 | 0.967 | 85 | 340 | ||
12 | B2 | 3151 | 3013 | 0.956 | 85 | 341 | ||
14 | B2 | 1112 | 1051 | 0.945 | 85 | 342 | ||
H2SO4 | Sulfuric acid | 1 | A | 3791 | 3563 | 0.940 | 86 | 343 |
2 | A | 1173 | 1216 | 1.037 | 86 | 344 | ||
3 | A | 1165 | 1136 | 0.975 | 86 | 345 | ||
4 | A | 793 | 831 | 1.049 | 86 | 346 | ||
5 | A | 510 | 548 | 1.075 | 86 | 347 | ||
6 | A | 417 | 422 | 1.012 | 86 | 348 | ||
7 | A | 366 | 379 | 1.034 | 86 | 349 | ||
8 | A | 246 | 224 | 0.909 | 86 | 350 | ||
9 | B | 3787 | 3567 | 0.942 | 86 | 351 | ||
10 | B | 1432 | 1452 | 1.014 | 86 | 352 | ||
11 | B | 1175 | 1157 | 0.984 | 86 | 353 | ||
12 | B | 855 | 882 | 1.032 | 86 | 354 | ||
13 | B | 525 | 558 | 1.063 | 86 | 355 | ||
14 | B | 476 | 506 | 1.064 | 86 | 356 | ||
15 | B | 309 | 288 | 0.933 | 86 | 357 | ||
B2H6 | Diborane | 1 | Ag | 2652 | 2530 | 0.954 | 87 | 358 |
2 | Ag | 2203 | 2088 | 0.948 | 87 | 359 | ||
3 | Ag | 1229 | 1183 | 0.963 | 87 | 360 | ||
4 | Ag | 815 | 790 | 0.969 | 87 | 361 | ||
5 | Au | 857 | 833 | 0.972 | 87 | 362 | ||
6 | B1g | 2731 | 2596 | 0.950 | 87 | 363 | ||
7 | B1g | 955 | 915 | 0.958 | 87 | 364 | ||
8 | B1u | 2023 | 1930 | 0.954 | 87 | 365 | ||
9 | B1u | 1002 | 973 | 0.971 | 87 | 366 | ||
10 | B2g | 1912 | 1760 | 0.921 | 87 | 367 | ||
11 | B2g | 858 | 860 | 1.003 | 87 | 368 | ||
12 | B2u | 2746 | 2609 | 0.950 | 87 | 369 | ||
13 | B2u | 996 | 949 | 0.952 | 87 | 370 | ||
14 | B2u | 367 | 369 | 1.006 | 87 | 371 | ||
15 | B3g | 1051 | 1020 | 0.970 | 87 | 372 | ||
16 | B3u | 2636 | 2520 | 0.956 | 87 | 373 | ||
17 | B3u | 1775 | 1603 | 0.903 | 87 | 374 | ||
18 | B3u | 1217 | 1172 | 0.963 | 87 | 375 | ||
C2H6 | Ethane | 1 | A1g | 3049 | 2954 | 0.969 | 88 | 376 |
2 | A1g | 1452 | 1388 | 0.956 | 88 | 377 | ||
3 | A1g | 1012 | 995 | 0.983 | 88 | 378 | ||
4 | A1u | 324 | 289 | 0.892 | 88 | 379 | ||
5 | A2u | 3046 | 2896 | 0.951 | 88 | 380 | ||
6 | A2u | 1427 | 1379 | 0.966 | 88 | 381 | ||
7 | Eg | 3108 | 2969 | 0.955 | 88 | 382 | ||
8 | Eg | 1510 | 1468 | 0.972 | 88 | 383 | ||
9 | Eg | 1240 | 1190 | 0.960 | 88 | 384 | ||
10 | Eu | 3132 | 2985 | 0.953 | 88 | 385 | ||
11 | Eu | 1514 | 1469 | 0.970 | 88 | 386 | ||
12 | Eu | 829 | 822 | 0.992 | 88 | 387 | ||
C3H5 | Allyl radical | 1 | A1 | 3269 | 3114 | 0.953 | 89 | 388 |
2 | A1 | 3171 | 3048 | 0.961 | 89 | 389 | ||
4 | A1 | 1542 | 1488 | 0.965 | 89 | 390 | ||
5 | A1 | 1282 | 1245 | 0.971 | 89 | 391 | ||
6 | A1 | 1040 | 1066 | 1.025 | 89 | 392 | ||
7 | A1 | 430 | 427 | 0.993 | 89 | 393 | ||
9 | A2 | 522 | 549 | 1.052 | 89 | 394 | ||
10 | B1 | 940 | 968 | 1.030 | 89 | 395 | ||
11 | B1 | 609 | 802 | 1.317 | 89 | 396 | ||
12 | B1 | 479 | 518 | 1.082 | 89 | 397 | ||
13 | B2 | 3265 | 3105 | 0.951 | 89 | 398 | ||
14 | B2 | 3164 | 3016 | 0.953 | 89 | 399 | ||
15 | B2 | 1523 | 1463 | 0.961 | 89 | 400 | ||
16 | B2 | 1433 | 1389 | 0.970 | 89 | 401 | ||
17 | B2 | 1188 | 1182 | 0.995 | 89 | 402 | ||
Si2H6 | disilane | 1 | A1g | 2241 | 2152 | 0.960 | 90 | 403 |
2 | A1g | 940 | 909 | 0.967 | 90 | 404 | ||
3 | A1g | 440 | 434 | 0.988 | 90 | 405 | ||
4 | A1u | 139 | 131 | 0.944 | 90 | 406 | ||
5 | A2u | 2231 | 2154 | 0.965 | 90 | 407 | ||
6 | A2u | 863 | 844 | 0.977 | 90 | 408 | ||
7 | Eg | 2244 | 2155 | 0.960 | 90 | 409 | ||
8 | Eg | 949 | 929 | 0.979 | 90 | 410 | ||
9 | Eg | 644 | 625 | 0.971 | 90 | 411 | ||
10 | Eu | 2253 | 2179 | 0.967 | 90 | 412 | ||
11 | Eu | 965 | 940 | 0.974 | 90 | 413 | ||
12 | Eu | 383 | 379 | 0.992 | 90 | 414 | ||
C3H3NO | Oxazole | 1 | A' | 3324 | 3170 | 0.954 | 91 | 415 |
2 | A' | 3300 | 3144 | 0.953 | 91 | 416 | ||
3 | A' | 3289 | 3141 | 0.955 | 91 | 417 | ||
4 | A' | 1577 | 1537 | 0.975 | 91 | 418 | ||
5 | A' | 1542 | 1504 | 0.975 | 91 | 419 | ||
6 | A' | 1364 | 1324 | 0.971 | 91 | 420 | ||
7 | A' | 1295 | 1252 | 0.967 | 91 | 421 | ||
8 | A' | 1181 | 1139 | 0.964 | 91 | 422 | ||
9 | A' | 1112 | 1086 | 0.976 | 91 | 423 | ||
10 | A' | 1108 | 1078 | 0.973 | 91 | 424 | ||
11 | A' | 1077 | 1046 | 0.971 | 91 | 425 | ||
12 | A' | 926 | 899 | 0.970 | 91 | 426 | ||
13 | A' | 912 | 854 | 0.936 | 91 | 427 | ||
14 | A" | 793 | 907 | 1.144 | 91 | 428 | ||
15 | A" | 756 | 830 | 1.098 | 91 | 429 | ||
16 | A" | 681 | 750 | 1.102 | 91 | 430 | ||
17 | A" | 630 | 647 | 1.027 | 91 | 431 | ||
18 | A" | 564 | 607 | 1.076 | 91 | 432 | ||
C3H6 | Cyclopropane | 1 | A1' | 3163 | 3038 | 0.960 | 92 | 433 |
2 | A1' | 1540 | 1479 | 0.960 | 92 | 434 | ||
3 | A1' | 1214 | 1188 | 0.978 | 92 | 435 | ||
4 | A1" | 1186 | 1126 | 0.950 | 92 | 436 | ||
5 | A2' | 1114 | 1070 | 0.961 | 92 | 437 | ||
6 | A2" | 3258 | 3103 | 0.952 | 92 | 438 | ||
7 | A2" | 869 | 854 | 0.983 | 92 | 439 | ||
8 | E' | 3153 | 3025 | 0.959 | 92 | 440 | ||
9 | E' | 1491 | 1438 | 0.965 | 92 | 441 | ||
10 | E' | 1103 | 1029 | 0.933 | 92 | 442 | ||
11 | E' | 888 | 866 | 0.975 | 92 | 443 | ||
12 | E" | 3238 | 3082 | 0.952 | 92 | 444 | ||
13 | E" | 1233 | 1188 | 0.963 | 92 | 445 | ||
14 | E" | 764 | 739 | 0.967 | 92 | 446 | ||
CH2CHCH3 | Propene | 1 | A' | 3241 | 3090 | 0.953 | 93 | 447 |
2 | A' | 3158 | 3013 | 0.954 | 93 | 448 | ||
3 | A' | 3148 | 2991 | 0.950 | 93 | 449 | ||
4 | A' | 3120 | 2954 | 0.947 | 93 | 450 | ||
5 | A' | 3035 | 2871 | 0.946 | 93 | 451 | ||
6 | A' | 1697 | 1650 | 0.972 | 93 | 452 | ||
7 | A' | 1514 | 1470 | 0.971 | 93 | 453 | ||
8 | A' | 1468 | 1420 | 0.967 | 93 | 454 | ||
9 | A' | 1430 | 1378 | 0.964 | 93 | 455 | ||
10 | A' | 1330 | 1297 | 0.976 | 93 | 456 | ||
11 | A' | 1199 | 1171 | 0.977 | 93 | 457 | ||
12 | A' | 953 | 963 | 1.010 | 93 | 458 | ||
13 | A' | 928 | 920 | 0.991 | 93 | 459 | ||
14 | A' | 424 | 428 | 1.009 | 93 | 460 | ||
15 | A" | 3099 | 2954 | 0.953 | 93 | 461 | ||
16 | A" | 1484 | 1443 | 0.973 | 93 | 462 | ||
17 | A" | 1071 | 1045 | 0.976 | 93 | 463 | ||
18 | A" | 990 | 991 | 1.002 | 93 | 464 | ||
19 | A" | 828 | 912 | 1.102 | 93 | 465 | ||
20 | A" | 555 | 578 | 1.042 | 93 | 466 | ||
21 | A" | 193 | 174 | 0.904 | 93 | 467 | ||
C3H4N2 | 1H-Imidazole | 1 | A' | 3678 | 3517 | 0.956 | 94 | 468 |
2 | A' | 3300 | 3143 | 0.952 | 94 | 469 | ||
3 | A' | 3274 | 3123 | 0.954 | 94 | 470 | ||
4 | A' | 3271 | 3110 | 0.951 | 94 | 471 | ||
5 | A' | 1561 | 1448 | 0.928 | 94 | 472 | ||
6 | A' | 1513 | 1404 | 0.928 | 94 | 473 | ||
7 | A' | 1450 | 1328 | 0.916 | 94 | 474 | ||
8 | A' | 1367 | 1265 | 0.925 | 94 | 475 | ||
9 | A' | 1293 | 1188 | 0.919 | 94 | 476 | ||
10 | A' | 1157 | 1098 | 0.949 | 94 | 477 | ||
11 | A' | 1148 | 1062 | 0.925 | 94 | 478 | ||
12 | A' | 1103 | 1013 | 0.918 | 94 | 479 | ||
13 | A' | 1080 | 988 | 0.915 | 94 | 480 | ||
14 | A' | 940 | 923 | 0.982 | 94 | 481 | ||
15 | A' | 906 | 898 | 0.991 | 94 | 482 | ||
16 | A" | 751 | 831 | 1.106 | 94 | 483 | ||
17 | A" | 718 | 758 | 1.055 | 94 | 484 | ||
18 | A" | 658 | 674 | 1.025 | 94 | 485 | ||
19 | A" | 629 | 663 | 1.054 | 94 | 486 | ||
20 | A" | 547 | 621 | 1.135 | 94 | 487 | ||
21 | A" | 204 | 539 | 2.640 | 94 | 488 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3484 | 3332 | 0.956 | 95 | 489 |
2 | A' | 3132 | 2988 | 0.954 | 95 | 490 | ||
3 | A' | 3056 | 95 | 491 | ||||
4 | A' | 3052 | 95 | 492 | ||||
5 | A' | 2178 | 2116 | 0.971 | 95 | 493 | ||
6 | A' | 1516 | 1470 | 0.970 | 95 | 494 | ||
7 | A' | 1497 | 1446 | 0.966 | 95 | 495 | ||
8 | A' | 1435 | 1385 | 0.965 | 95 | 496 | ||
9 | A' | 1372 | 1322 | 0.963 | 95 | 497 | ||
10 | A' | 1103 | 1070 | 0.970 | 95 | 498 | ||
11 | A' | 1031 | 1008 | 0.978 | 95 | 499 | ||
12 | A' | 849 | 840 | 0.989 | 95 | 500 | ||
13 | A' | 594 | 634 | 1.067 | 95 | 501 | ||
14 | A' | 495 | 509 | 1.028 | 95 | 502 | ||
15 | A' | 174 | 197 | 1.132 | 95 | 503 | ||
16 | A" | 3139 | 2988 | 0.952 | 95 | 504 | ||
17 | A" | 3092 | 2939 | 0.950 | 95 | 505 | ||
18 | A" | 1510 | 1462 | 0.968 | 95 | 506 | ||
19 | A" | 1296 | 1261 | 0.973 | 95 | 507 | ||
20 | A" | 1119 | 1090 | 0.974 | 95 | 508 | ||
21 | A" | 794 | 782 | 0.985 | 95 | 509 | ||
22 | A" | 555 | 630 | 1.135 | 95 | 510 | ||
23 | A" | 300 | 344 | 1.145 | 95 | 511 | ||
24 | A" | 180 | 213 | 1.180 | 95 | 512 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3277 | 3131 | 0.955 | 96 | 513 |
2 | A1 | 3186 | 3044 | 0.955 | 96 | 514 | ||
3 | A1 | 3083 | 2935 | 0.952 | 96 | 515 | ||
4 | A1 | 1551 | 1501 | 0.968 | 96 | 516 | ||
5 | A1 | 1296 | 1266 | 0.977 | 96 | 517 | ||
6 | A1 | 1118 | 1081 | 0.967 | 96 | 518 | ||
7 | A1 | 857 | 839 | 0.979 | 96 | 519 | ||
8 | A1 | 662 | 657 | 0.993 | 96 | 520 | ||
9 | A1 | 414 | 423 | 1.021 | 96 | 521 | ||
10 | A2 | 1194 | 1172 | 0.981 | 96 | 522 | ||
11 | A2 | 1104 | 1063 | 0.962 | 96 | 523 | ||
12 | A2 | 928 | 909 | 0.979 | 96 | 524 | ||
13 | A2 | 862 | 838 | 0.973 | 96 | 525 | ||
14 | B1 | 3264 | 3120 | 0.956 | 96 | 526 | ||
15 | B1 | 1177 | 1110 | 0.943 | 96 | 527 | ||
16 | B1 | 1166 | 1092 | 0.936 | 96 | 528 | ||
17 | B1 | 1012 | 980 | 0.968 | 96 | 529 | ||
18 | B1 | 747 | 737 | 0.986 | 96 | 530 | ||
19 | B2 | 3188 | 3044 | 0.955 | 96 | 531 | ||
20 | B2 | 3089 | 2969 | 0.961 | 96 | 532 | ||
21 | B2 | 1517 | 1485 | 0.978 | 96 | 533 | ||
22 | B2 | 1325 | 1261 | 0.952 | 96 | 534 | ||
23 | B2 | 1116 | 1081 | 0.968 | 96 | 535 | ||
24 | B2 | 962 | 935 | 0.972 | 96 | 536 | ||
CH3CH2CHO | Propanal | 1 | A' | 3138 | 2981 | 0.950 | 97 | 537 |
2 | A' | 3060 | 2904 | 0.949 | 97 | 538 | ||
3 | A' | 3035 | 2895 | 0.954 | 97 | 539 | ||
4 | A' | 2929 | 2809 | 0.959 | 97 | 540 | ||
5 | A' | 1779 | 1743 | 0.980 | 97 | 541 | ||
6 | A' | 1512 | 1460 | 0.966 | 97 | 542 | ||
7 | A' | 1475 | 1416 | 0.960 | 97 | 543 | ||
8 | A' | 1448 | 1390 | 0.960 | 97 | 544 | ||
9 | A' | 1434 | 1376 | 0.959 | 97 | 545 | ||
10 | A' | 1387 | 1335 | 0.963 | 97 | 546 | ||
11 | A' | 1127 | 1093 | 0.970 | 97 | 547 | ||
12 | A' | 1011 | 993 | 0.983 | 97 | 548 | ||
13 | A' | 863 | 848 | 0.983 | 97 | 549 | ||
14 | A' | 674 | 668 | 0.992 | 97 | 550 | ||
15 | A' | 262 | 271 | 1.035 | 97 | 551 | ||
16 | A" | 3141 | 2992 | 0.953 | 97 | 552 | ||
17 | A" | 3069 | 2942 | 0.959 | 97 | 553 | ||
18 | A" | 1508 | 1451 | 0.962 | 97 | 554 | ||
19 | A" | 1287 | 1250 | 0.971 | 97 | 555 | ||
20 | A" | 1156 | 1118 | 0.967 | 97 | 556 | ||
21 | A" | 906 | 892 | 0.984 | 97 | 557 | ||
22 | A" | 681 | 660 | 0.969 | 97 | 558 | ||
23 | A" | 243 | 220 | 0.905 | 97 | 559 | ||
24 | A" | 127 | 135 | 1.062 | 97 | 560 | ||
C3H6O | Oxetane | 1 | A1 | 3099 | 2959 | 0.955 | 98 | 561 |
2 | A1 | 3058 | 2930 | 0.958 | 98 | 562 | ||
3 | A1 | 1565 | 1473 | 0.941 | 98 | 563 | ||
4 | A1 | 1511 | 1461 | 0.967 | 98 | 564 | ||
5 | A1 | 1411 | 1342 | 0.951 | 98 | 565 | ||
6 | A1 | 1052 | 1134 | 1.078 | 98 | 566 | ||
7 | A1 | 933 | 1018 | 1.091 | 98 | 567 | ||
8 | A1 | 816 | 908 | 1.113 | 98 | 568 | ||
9 | A2 | 3104 | 3000 | 0.966 | 98 | 569 | ||
10 | A2 | 1239 | 1283 | 1.036 | 98 | 570 | ||
11 | A2 | 1180 | 1185 | 1.004 | 98 | 571 | ||
12 | A2 | 846 | 986 | 1.165 | 98 | 572 | ||
13 | B1 | 3161 | 3007 | 0.951 | 98 | 573 | ||
14 | B1 | 3102 | 2940 | 0.948 | 98 | 574 | ||
15 | B1 | 1205 | 1225 | 1.016 | 98 | 575 | ||
16 | B1 | 1167 | 1142 | 0.979 | 98 | 576 | ||
17 | B1 | 777 | 836 | 1.075 | 98 | 577 | ||
18 | B1 | 75i | 90 | -1.197 | 98 | 578 | ||
19 | B2 | 3050 | 2966 | 0.972 | 98 | 579 | ||
20 | B2 | 1534 | 1508 | 0.983 | 98 | 580 | ||
21 | B2 | 1344 | 1458 | 1.085 | 98 | 581 | ||
22 | B2 | 1275 | 1363 | 1.069 | 98 | 582 | ||
23 | B2 | 1042 | 1228 | 1.179 | 98 | 583 | ||
24 | B2 | 953 | 936 | 0.982 | 98 | 584 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3166 | 3018 | 0.953 | 99 | 585 |
2 | A | 3139 | 2985 | 0.951 | 99 | 586 | ||
3 | A | 3086 | 2958 | 0.959 | 99 | 587 | ||
4 | A | 3024 | 2945 | 0.974 | 99 | 588 | ||
5 | A | 3016 | 2922 | 0.969 | 99 | 589 | ||
6 | A | 2295 | 2245 | 0.978 | 99 | 590 | ||
7 | A | 1531 | 1472 | 0.961 | 99 | 591 | ||
8 | A | 1514 | 1452 | 0.959 | 99 | 592 | ||
9 | A | 1504 | 1439 | 0.957 | 99 | 593 | ||
10 | A | 1494 | 1431 | 0.958 | 99 | 594 | ||
11 | A | 1414 | 1368 | 0.967 | 99 | 595 | ||
12 | A | 1330 | 1287 | 0.968 | 99 | 596 | ||
13 | A | 1237 | 1199 | 0.970 | 99 | 597 | ||
14 | A | 1205 | 1161 | 0.963 | 99 | 598 | ||
15 | A | 1164 | 1127 | 0.968 | 99 | 599 | ||
16 | A | 1040 | 1016 | 0.977 | 99 | 600 | ||
17 | A | 951 | 925 | 0.972 | 99 | 601 | ||
18 | A | 898 | 890 | 0.991 | 99 | 602 | ||
19 | A | 596 | 586 | 0.983 | 99 | 603 | ||
20 | A | 398 | 404 | 1.014 | 99 | 604 | ||
21 | A | 340 | 347 | 1.019 | 99 | 605 | ||
22 | A | 259 | 243 | 0.937 | 99 | 606 | ||
23 | A | 181 | 170 | 0.940 | 99 | 607 | ||
24 | A | 117 | 113 | 0.967 | 99 | 608 | ||
C3H8 | Propane | 1 | A1 | 3118 | 2977 | 0.955 | 100 | 609 |
2 | A1 | 3043 | 2962 | 0.973 | 100 | 610 | ||
3 | A1 | 3037 | 2887 | 0.951 | 100 | 611 | ||
4 | A1 | 1525 | 1476 | 0.968 | 100 | 612 | ||
5 | A1 | 1501 | 1462 | 0.974 | 100 | 613 | ||
6 | A1 | 1445 | 1392 | 0.964 | 100 | 614 | ||
7 | A1 | 1195 | 1158 | 0.969 | 100 | 615 | ||
8 | A1 | 887 | 869 | 0.980 | 100 | 616 | ||
9 | A1 | 367 | 369 | 1.006 | 100 | 617 | ||
10 | A2 | 3105 | 2967 | 0.956 | 100 | 618 | ||
11 | A2 | 1501 | 1451 | 0.967 | 100 | 619 | ||
12 | A2 | 1325 | 1278 | 0.964 | 100 | 620 | ||
13 | A2 | 920 | 940 | 1.022 | 100 | 621 | ||
14 | A2 | 213 | 216 | 1.016 | 100 | 622 | ||
15 | B1 | 3116 | 2973 | 0.954 | 100 | 623 | ||
16 | B1 | 3074 | 2968 | 0.966 | 100 | 624 | ||
17 | B1 | 1518 | 1472 | 0.969 | 100 | 625 | ||
18 | B1 | 1233 | 1192 | 0.966 | 100 | 626 | ||
19 | B1 | 757 | 748 | 0.988 | 100 | 627 | ||
20 | B1 | 284 | 268 | 0.944 | 100 | 628 | ||
21 | B2 | 3115 | 2968 | 0.953 | 100 | 629 | ||
22 | B2 | 3034 | 2887 | 0.951 | 100 | 630 | ||
23 | B2 | 1507 | 1464 | 0.971 | 100 | 631 | ||
24 | B2 | 1429 | 1378 | 0.964 | 100 | 632 | ||
25 | B2 | 1388 | 1338 | 0.964 | 100 | 633 | ||
26 | B2 | 1076 | 1054 | 0.980 | 100 | 634 | ||
27 | B2 | 939 | 922 | 0.982 | 100 | 635 | ||
C4H8 | cyclobutane | 1 | A1 | 3110 | 2951 | 0.949 | 101 | 636 |
2 | A1 | 3068 | 2862 | 0.933 | 101 | 637 | ||
3 | A1 | 1539 | 1468 | 0.954 | 101 | 638 | ||
4 | A1 | 1198 | 1153 | 0.962 | 101 | 639 | ||
5 | A1 | 1028 | 1004 | 0.977 | 101 | 640 | ||
6 | A1 | 263 | 199 | 0.758 | 101 | 641 | ||
7 | A2 | 1259 | 1260 | 1.001 | 101 | 642 | ||
8 | A2 | 961 | 941 | 0.979 | 101 | 643 | ||
9 | B1 | 1272 | 1231 | 0.968 | 101 | 644 | ||
10 | B1 | 1147 | 1142 | 0.995 | 101 | 645 | ||
11 | B1 | 938 | 928 | 0.989 | 101 | 646 | ||
12 | B2 | 3138 | 2973 | 0.948 | 101 | 647 | ||
13 | B2 | 3062 | 2934 | 0.958 | 101 | 648 | ||
14 | B2 | 1508 | 1440 | 0.955 | 101 | 649 | ||
15 | B2 | 930 | 883 | 0.949 | 101 | 650 | ||
16 | B2 | 629 | 625 | 0.994 | 101 | 651 | ||
17 | E | 3122 | 2959 | 0.948 | 101 | 652 | ||
18 | E | 3063 | 2862 | 0.934 | 101 | 653 | ||
19 | E | 1502 | 1441 | 0.960 | 101 | 654 | ||
20 | E | 1307 | 1252 | 0.958 | 101 | 655 | ||
21 | E | 1254 | 1217 | 0.971 | 101 | 656 | ||
22 | E | 919 | 893 | 0.972 | 101 | 657 | ||
23 | E | 766 | 746 | 0.973 | 101 | 658 | ||
CH3CH2CH2CH3 | Butane | Ag | 426 | 1442 | 3.384 | 102 | 659 | |
Ag | 854 | 1151 | 1.347 | 102 | 660 | |||
Au | 1302 | 1257 | 0.966 | 102 | 661 | |||
Bg | 1512 | 1300 | 0.860 | 102 | 662 | |||
Bu | 3031 | 2870 | 0.947 | 102 | 663 | |||
Bu | 3035 | 2853 | 0.940 | 102 | 664 | |||
Bu | 3114 | 271 | 0.087 | 102 | 665 |
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400 | ![]() |
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350 | ![]() |
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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 |