Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -315.712946 |
Energy at 298.15K | -315.732300 |
Nuclear repulsion energy | 373.144152 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3110 | 2986 | 0.00 | |||
2 | Ag | 3040 | 2920 | 0.00 | |||
3 | Ag | 3026 | 2906 | 0.00 | |||
4 | Ag | 3012 | 2893 | 0.00 | |||
5 | Ag | 3011 | 2891 | 0.00 | |||
6 | Ag | 1542 | 1481 | 0.00 | |||
7 | Ag | 1528 | 1468 | 0.00 | |||
8 | Ag | 1518 | 1458 | 0.00 | |||
9 | Ag | 1515 | 1455 | 0.00 | |||
10 | Ag | 1440 | 1383 | 0.00 | |||
11 | Ag | 1427 | 1371 | 0.00 | |||
12 | Ag | 1407 | 1351 | 0.00 | |||
13 | Ag | 1319 | 1267 | 0.00 | |||
14 | Ag | 1164 | 1118 | 0.00 | |||
15 | Ag | 1079 | 1036 | 0.00 | |||
16 | Ag | 1062 | 1020 | 0.00 | |||
17 | Ag | 1013 | 973 | 0.00 | |||
18 | Ag | 913 | 876 | 0.00 | |||
19 | Ag | 470 | 451 | 0.00 | |||
20 | Ag | 274 | 263 | 0.00 | |||
21 | Ag | 195 | 187 | 0.00 | |||
22 | Au | 3105 | 2981 | 141.24 | |||
23 | Au | 3074 | 2952 | 148.47 | |||
24 | Au | 3053 | 2932 | 1.39 | |||
25 | Au | 3032 | 2912 | 0.16 | |||
26 | Au | 1529 | 1468 | 11.48 | |||
27 | Au | 1355 | 1301 | 0.50 | |||
28 | Au | 1334 | 1281 | 0.34 | |||
29 | Au | 1251 | 1202 | 0.01 | |||
30 | Au | 1052 | 1010 | 0.25 | |||
31 | Au | 889 | 854 | 0.84 | |||
32 | Au | 763 | 733 | 1.27 | |||
33 | Au | 739 | 710 | 5.45 | |||
34 | Au | 246 | 236 | 0.00 | |||
35 | Au | 162 | 156 | 0.00 | |||
36 | Au | 72 | 69 | 0.00 | |||
37 | Au | 46 | 45 | 0.00 | |||
38 | Bg | 3104 | 2981 | 0.00 | |||
39 | Bg | 3064 | 2942 | 0.00 | |||
40 | Bg | 3041 | 2920 | 0.00 | |||
41 | Bg | 3029 | 2909 | 0.00 | |||
42 | Bg | 1529 | 1468 | 0.00 | |||
43 | Bg | 1355 | 1301 | 0.00 | |||
44 | Bg | 1344 | 1291 | 0.00 | |||
45 | Bg | 1297 | 1245 | 0.00 | |||
46 | Bg | 1221 | 1173 | 0.00 | |||
47 | Bg | 974 | 936 | 0.00 | |||
48 | Bg | 813 | 781 | 0.00 | |||
49 | Bg | 742 | 713 | 0.00 | |||
50 | Bg | 249 | 239 | 0.00 | |||
51 | Bg | 139 | 133 | 0.00 | |||
52 | Bg | 110 | 106 | 0.00 | |||
53 | Bu | 3110 | 2986 | 90.68 | |||
54 | Bu | 3040 | 2920 | 87.59 | |||
55 | Bu | 3029 | 2908 | 169.50 | |||
56 | Bu | 3019 | 2899 | 7.87 | |||
57 | Bu | 3009 | 2889 | 1.71 | |||
58 | Bu | 1546 | 1485 | 4.95 | |||
59 | Bu | 1536 | 1475 | 1.51 | |||
60 | Bu | 1521 | 1461 | 0.87 | |||
61 | Bu | 1514 | 1454 | 0.20 | |||
62 | Bu | 1439 | 1382 | 2.14 | |||
63 | Bu | 1426 | 1370 | 1.77 | |||
64 | Bu | 1369 | 1314 | 3.29 | |||
65 | Bu | 1266 | 1215 | 6.12 | |||
66 | Bu | 1111 | 1067 | 4.77 | |||
67 | Bu | 1076 | 1034 | 0.23 | |||
68 | Bu | 1021 | 981 | 0.28 | |||
69 | Bu | 897 | 861 | 2.87 | |||
70 | Bu | 469 | 451 | 0.13 | |||
71 | Bu | 337 | 323 | 0.05 | |||
72 | Bu | 81 | 77 | 0.00 |
A | B | C |
---|---|---|
0.35726 | 0.01618 | 0.01584 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.002 | 0.767 | 0.000 |
C2 | -0.002 | -0.767 | 0.000 |
C3 | -1.403 | 1.383 | 0.000 |
C4 | 1.403 | -1.383 | 0.000 |
C5 | -1.403 | 2.917 | 0.000 |
C6 | 1.403 | -2.917 | 0.000 |
C7 | -2.810 | 3.522 | 0.000 |
C8 | 2.810 | -3.522 | 0.000 |
H9 | 0.557 | 1.129 | 0.878 |
H10 | 0.557 | 1.129 | -0.878 |
H11 | -0.557 | -1.129 | 0.878 |
H12 | -0.557 | -1.129 | -0.878 |
H13 | -1.958 | 1.021 | -0.878 |
H14 | -1.958 | 1.021 | 0.878 |
H15 | 1.958 | -1.021 | -0.878 |
H16 | 1.958 | -1.021 | 0.878 |
H17 | -0.848 | 3.279 | 0.878 |
H18 | -0.848 | 3.279 | -0.878 |
H19 | 0.848 | -3.279 | 0.878 |
H20 | 0.848 | -3.279 | -0.878 |
H21 | -2.775 | 4.618 | 0.000 |
H22 | -3.377 | 3.207 | -0.884 |
H23 | -3.377 | 3.207 | 0.884 |
H24 | 2.775 | -4.618 | 0.000 |
H25 | 3.377 | -3.207 | -0.884 |
H26 | 3.377 | -3.207 | 0.884 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | H25 | H26 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5340 | 1.5338 | 2.5660 | 2.5681 | 3.9412 | 3.9366 | 5.1265 | 1.1003 | 1.1003 | 2.1629 | 2.1629 | 2.1632 | 2.1632 | 2.7923 | 2.7923 | 2.7931 | 2.7931 | 4.2253 | 4.2253 | 4.7479 | 4.2610 | 4.2610 | 6.0571 | 5.2886 | 5.2886 | C2 | 1.5340 | 2.5660 | 1.5338 | 3.9412 | 2.5681 | 5.1265 | 3.9366 | 2.1629 | 2.1629 | 1.1003 | 1.1003 | 2.7923 | 2.7923 | 2.1632 | 2.1632 | 4.2253 | 4.2253 | 2.7931 | 2.7931 | 6.0571 | 5.2886 | 5.2886 | 4.7479 | 4.2610 | 4.2610 | C3 | 1.5338 | 2.5660 | 3.9397 | 1.5340 | 5.1341 | 2.5605 | 6.4657 | 2.1628 | 2.1628 | 2.7919 | 2.7919 | 1.1005 | 1.1005 | 4.2248 | 4.2248 | 2.1614 | 2.1614 | 5.2505 | 5.2505 | 3.5141 | 2.8300 | 2.8300 | 7.3120 | 6.6858 | 6.6858 | C4 | 2.5660 | 1.5338 | 3.9397 | 5.1341 | 1.5340 | 6.4657 | 2.5605 | 2.7919 | 2.7919 | 2.1628 | 2.1628 | 4.2248 | 4.2248 | 1.1005 | 1.1005 | 5.2505 | 5.2505 | 2.1614 | 2.1614 | 7.3120 | 6.6858 | 6.6858 | 3.5141 | 2.8300 | 2.8300 | C5 | 2.5681 | 3.9412 | 1.5340 | 5.1341 | 6.4733 | 1.5316 | 7.6946 | 2.7947 | 2.7947 | 4.2254 | 4.2254 | 2.1619 | 2.1619 | 5.2514 | 5.2514 | 1.0995 | 1.0995 | 6.6499 | 6.6499 | 2.1857 | 2.1830 | 2.1830 | 8.6156 | 7.8189 | 7.8189 | C6 | 3.9412 | 2.5681 | 5.1341 | 1.5340 | 6.4733 | 7.6946 | 1.5316 | 4.2254 | 4.2254 | 2.7947 | 2.7947 | 5.2514 | 5.2514 | 2.1619 | 2.1619 | 6.6499 | 6.6499 | 1.0995 | 1.0995 | 8.6156 | 7.8189 | 7.8189 | 2.1857 | 2.1830 | 2.1830 | C7 | 3.9366 | 5.1265 | 2.5605 | 6.4657 | 1.5316 | 7.6946 | 9.0112 | 4.2233 | 4.2233 | 5.2418 | 5.2418 | 2.7841 | 2.7841 | 6.6445 | 6.6445 | 2.1627 | 2.1627 | 7.7719 | 7.7719 | 1.0962 | 1.0971 | 1.0971 | 9.8719 | 9.1840 | 9.1840 | C8 | 5.1265 | 3.9366 | 6.4657 | 2.5605 | 7.6946 | 1.5316 | 9.0112 | 5.2418 | 5.2418 | 4.2233 | 4.2233 | 6.6445 | 6.6445 | 2.7841 | 2.7841 | 7.7719 | 7.7719 | 2.1627 | 2.1627 | 9.8719 | 9.1840 | 9.1840 | 1.0962 | 1.0971 | 1.0971 | H9 | 1.1003 | 2.1629 | 2.1628 | 2.7919 | 2.7947 | 4.2254 | 4.2233 | 5.2418 | 1.7567 | 2.5176 | 3.0699 | 3.0702 | 2.5180 | 3.1099 | 2.5662 | 2.5685 | 3.1115 | 4.4169 | 4.7533 | 4.9042 | 4.7862 | 4.4498 | 6.2221 | 5.4645 | 5.1723 | H10 | 1.1003 | 2.1629 | 2.1628 | 2.7919 | 2.7947 | 4.2254 | 4.2233 | 5.2418 | 1.7567 | 3.0699 | 2.5176 | 2.5180 | 3.0702 | 2.5662 | 3.1099 | 3.1115 | 2.5685 | 4.7533 | 4.4169 | 4.9042 | 4.4498 | 4.7862 | 6.2221 | 5.1723 | 5.4645 | H11 | 2.1629 | 1.1003 | 2.7919 | 2.1628 | 4.2254 | 2.7947 | 5.2418 | 4.2233 | 2.5176 | 3.0699 | 1.7567 | 3.1099 | 2.5662 | 3.0702 | 2.5180 | 4.4169 | 4.7533 | 2.5685 | 3.1115 | 6.2221 | 5.4645 | 5.1723 | 4.9042 | 4.7862 | 4.4498 | H12 | 2.1629 | 1.1003 | 2.7919 | 2.1628 | 4.2254 | 2.7947 | 5.2418 | 4.2233 | 3.0699 | 2.5176 | 1.7567 | 2.5662 | 3.1099 | 2.5180 | 3.0702 | 4.7533 | 4.4169 | 3.1115 | 2.5685 | 6.2221 | 5.1723 | 5.4645 | 4.9042 | 4.4498 | 4.7862 | H13 | 2.1632 | 2.7923 | 1.1005 | 4.2248 | 2.1619 | 5.2514 | 2.7841 | 6.6445 | 3.0702 | 2.5180 | 3.1099 | 2.5662 | 1.7565 | 4.4174 | 4.7538 | 3.0679 | 2.5156 | 5.4268 | 5.1348 | 3.7914 | 2.6061 | 3.1462 | 7.4148 | 6.8080 | 7.0325 | H14 | 2.1632 | 2.7923 | 1.1005 | 4.2248 | 2.1619 | 5.2514 | 2.7841 | 6.6445 | 2.5180 | 3.0702 | 2.5662 | 3.1099 | 1.7565 | 4.7538 | 4.4174 | 2.5156 | 3.0679 | 5.1348 | 5.4268 | 3.7914 | 3.1462 | 2.6061 | 7.4148 | 7.0325 | 6.8080 | H15 | 2.7923 | 2.1632 | 4.2248 | 1.1005 | 5.2514 | 2.1619 | 6.6445 | 2.7841 | 3.1099 | 2.5662 | 3.0702 | 2.5180 | 4.4174 | 4.7538 | 1.7565 | 5.4268 | 5.1348 | 3.0679 | 2.5156 | 7.4148 | 6.8080 | 7.0325 | 3.7914 | 2.6061 | 3.1462 | H16 | 2.7923 | 2.1632 | 4.2248 | 1.1005 | 5.2514 | 2.1619 | 6.6445 | 2.7841 | 2.5662 | 3.1099 | 2.5180 | 3.0702 | 4.7538 | 4.4174 | 1.7565 | 5.1348 | 5.4268 | 2.5156 | 3.0679 | 7.4148 | 7.0325 | 6.8080 | 3.7914 | 3.1462 | 2.6061 | H17 | 2.7931 | 4.2253 | 2.1614 | 5.2505 | 1.0995 | 6.6499 | 2.1627 | 7.7719 | 2.5685 | 3.1115 | 4.4169 | 4.7533 | 3.0679 | 2.5156 | 5.4268 | 5.1348 | 1.7557 | 6.7731 | 6.9969 | 2.5055 | 3.0833 | 2.5300 | 8.7324 | 7.9389 | 7.7408 | H18 | 2.7931 | 4.2253 | 2.1614 | 5.2505 | 1.0995 | 6.6499 | 2.1627 | 7.7719 | 3.1115 | 2.5685 | 4.7533 | 4.4169 | 2.5156 | 3.0679 | 5.1348 | 5.4268 | 1.7557 | 6.9969 | 6.7731 | 2.5055 | 2.5300 | 3.0833 | 8.7324 | 7.7408 | 7.9389 | H19 | 4.2253 | 2.7931 | 5.2505 | 2.1614 | 6.6499 | 1.0995 | 7.7719 | 2.1627 | 4.4169 | 4.7533 | 2.5685 | 3.1115 | 5.4268 | 5.1348 | 3.0679 | 2.5156 | 6.7731 | 6.9969 | 1.7557 | 8.7324 | 7.9389 | 7.7408 | 2.5055 | 3.0833 | 2.5300 | H20 | 4.2253 | 2.7931 | 5.2505 | 2.1614 | 6.6499 | 1.0995 | 7.7719 | 2.1627 | 4.7533 | 4.4169 | 3.1115 | 2.5685 | 5.1348 | 5.4268 | 2.5156 | 3.0679 | 6.9969 | 6.7731 | 1.7557 | 8.7324 | 7.7408 | 7.9389 | 2.5055 | 2.5300 | 3.0833 | H21 | 4.7479 | 6.0571 | 3.5141 | 7.3120 | 2.1857 | 8.6156 | 1.0962 | 9.8719 | 4.9042 | 4.9042 | 6.2221 | 6.2221 | 3.7914 | 3.7914 | 7.4148 | 7.4148 | 2.5055 | 2.5055 | 8.7324 | 8.7324 | 1.7705 | 1.7705 | 10.7753 | 9.9934 | 9.9934 | H22 | 4.2610 | 5.2886 | 2.8300 | 6.6858 | 2.1830 | 7.8189 | 1.0971 | 9.1840 | 4.7862 | 4.4498 | 5.4645 | 5.1723 | 2.6061 | 3.1462 | 6.8080 | 7.0325 | 3.0833 | 2.5300 | 7.9389 | 7.7408 | 1.7705 | 1.7690 | 9.9934 | 9.3149 | 9.4814 | H23 | 4.2610 | 5.2886 | 2.8300 | 6.6858 | 2.1830 | 7.8189 | 1.0971 | 9.1840 | 4.4498 | 4.7862 | 5.1723 | 5.4645 | 3.1462 | 2.6061 | 7.0325 | 6.8080 | 2.5300 | 3.0833 | 7.7408 | 7.9389 | 1.7705 | 1.7690 | 9.9934 | 9.4814 | 9.3149 | H24 | 6.0571 | 4.7479 | 7.3120 | 3.5141 | 8.6156 | 2.1857 | 9.8719 | 1.0962 | 6.2221 | 6.2221 | 4.9042 | 4.9042 | 7.4148 | 7.4148 | 3.7914 | 3.7914 | 8.7324 | 8.7324 | 2.5055 | 2.5055 | 10.7753 | 9.9934 | 9.9934 | 1.7705 | 1.7705 | H25 | 5.2886 | 4.2610 | 6.6858 | 2.8300 | 7.8189 | 2.1830 | 9.1840 | 1.0971 | 5.4645 | 5.1723 | 4.7862 | 4.4498 | 6.8080 | 7.0325 | 2.6061 | 3.1462 | 7.9389 | 7.7408 | 3.0833 | 2.5300 | 9.9934 | 9.3149 | 9.4814 | 1.7705 | 1.7690 | H26 | 5.2886 | 4.2610 | 6.6858 | 2.8300 | 7.8189 | 2.1830 | 9.1840 | 1.0971 | 5.1723 | 5.4645 | 4.4498 | 4.7862 | 7.0325 | 6.8080 | 3.1462 | 2.6061 | 7.7408 | 7.9389 | 2.5300 | 3.0833 | 9.9934 | 9.4814 | 9.3149 | 1.7705 | 1.7690 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 113.529 | C1 | C2 | H11 | 109.272 | |
C1 | C2 | H12 | 109.272 | C1 | C3 | C5 | 113.674 | |
C1 | C3 | H13 | 109.297 | C1 | C3 | H14 | 109.297 | |
C2 | C1 | C3 | 113.529 | C2 | C1 | H9 | 109.272 | |
C2 | C1 | H10 | 109.272 | C2 | C4 | C6 | 113.674 | |
C2 | C4 | H15 | 109.297 | C2 | C4 | H16 | 109.297 | |
C3 | C1 | H9 | 109.279 | C3 | C1 | H10 | 109.279 | |
C3 | C5 | C7 | 113.279 | C3 | C5 | H17 | 109.205 | |
C3 | C5 | H18 | 109.205 | C4 | C2 | H11 | 109.279 | |
C4 | C2 | H12 | 109.279 | C4 | C6 | C8 | 113.279 | |
C4 | C6 | H19 | 109.205 | C4 | C6 | H20 | 109.205 | |
C5 | C3 | H13 | 109.192 | C5 | C3 | H14 | 109.192 | |
C5 | C7 | H21 | 111.483 | C5 | C7 | H22 | 111.205 | |
C5 | C7 | H23 | 111.205 | C6 | C4 | H15 | 109.192 | |
C6 | C4 | H16 | 109.192 | C6 | C8 | H24 | 111.483 | |
C6 | C8 | H25 | 111.205 | C6 | C8 | H26 | 111.205 | |
C7 | C5 | H17 | 109.464 | C7 | C5 | H18 | 109.464 | |
C8 | C6 | H19 | 109.464 | C8 | C6 | H20 | 109.464 | |
H9 | C1 | H10 | 105.930 | H11 | C2 | H12 | 105.930 | |
H13 | C3 | H14 | 105.897 | H15 | C4 | H16 | 105.897 | |
H17 | C5 | H18 | 105.962 | H19 | C6 | H20 | 105.962 | |
H21 | C7 | H22 | 107.653 | H21 | C7 | H23 | 107.653 | |
H22 | C7 | H23 | 107.446 | H24 | C8 | H25 | 107.653 | |
H24 | C8 | H26 | 107.653 | H25 | C8 | H26 | 107.446 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.252 | |||
2 | C | -0.252 | |||
3 | C | -0.245 | |||
4 | C | -0.245 | |||
5 | C | -0.246 | |||
6 | C | -0.246 | |||
7 | C | -0.441 | |||
8 | C | -0.441 | |||
9 | H | 0.126 | |||
10 | H | 0.126 | |||
11 | H | 0.126 | |||
12 | H | 0.126 | |||
13 | H | 0.126 | |||
14 | H | 0.126 | |||
15 | H | 0.126 | |||
16 | H | 0.126 | |||
17 | H | 0.129 | |||
18 | H | 0.129 | |||
19 | H | 0.129 | |||
20 | H | 0.129 | |||
21 | H | 0.141 | |||
22 | H | 0.141 | |||
23 | H | 0.141 | |||
24 | H | 0.141 | |||
25 | H | 0.141 | |||
26 | H | 0.141 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.095 | -2.122 | 0.000 |
y | -2.122 | 14.572 | 0.000 |
z | 0.000 | 0.000 | 11.289 |
<r2> | 686.224 |
---|---|
(<r2>)1/2 | 26.196 |