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 | -307.015713 |
Energy at 298.15K | -307.027359 |
Nuclear repulsion energy | 243.701390 |
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 | 3526 | 3367 | 0.00 | |||
2 | Ag | 3077 | 2938 | 0.00 | |||
3 | Ag | 2999 | 2864 | 0.00 | |||
4 | Ag | 1584 | 1513 | 0.00 | |||
5 | Ag | 1546 | 1476 | 0.00 | |||
6 | Ag | 1469 | 1402 | 0.00 | |||
7 | Ag | 1387 | 1325 | 0.00 | |||
8 | Ag | 1280 | 1222 | 0.00 | |||
9 | Ag | 1074 | 1025 | 0.00 | |||
10 | Ag | 1062 | 1014 | 0.00 | |||
11 | Ag | 1011 | 966 | 0.00 | |||
12 | Ag | 364 | 348 | 0.00 | |||
13 | Ag | 315 | 301 | 0.00 | |||
14 | Au | 3144 | 3002 | 57.14 | |||
15 | Au | 3029 | 2893 | 115.56 | |||
16 | Au | 1359 | 1298 | 5.50 | |||
17 | Au | 1214 | 1159 | 0.83 | |||
18 | Au | 976 | 932 | 2.26 | |||
19 | Au | 783 | 748 | 1.50 | |||
20 | Au | 306 | 292 | 287.57 | |||
21 | Au | 107 | 102 | 20.08 | |||
22 | Au | 77 | 74 | 2.23 | |||
23 | Bg | 3116 | 2976 | 0.00 | |||
24 | Bg | 3030 | 2893 | 0.00 | |||
25 | Bg | 1346 | 1285 | 0.00 | |||
26 | Bg | 1305 | 1246 | 0.00 | |||
27 | Bg | 1175 | 1122 | 0.00 | |||
28 | Bg | 848 | 810 | 0.00 | |||
29 | Bg | 302 | 288 | 0.00 | |||
30 | Bg | 156 | 149 | 0.00 | |||
31 | Bu | 3525 | 3366 | 0.45 | |||
32 | Bu | 3086 | 2947 | 41.42 | |||
33 | Bu | 2998 | 2863 | 91.37 | |||
34 | Bu | 1586 | 1514 | 5.69 | |||
35 | Bu | 1553 | 1483 | 8.08 | |||
36 | Bu | 1474 | 1408 | 7.83 | |||
37 | Bu | 1332 | 1272 | 69.67 | |||
38 | Bu | 1230 | 1175 | 52.27 | |||
39 | Bu | 1042 | 995 | 154.85 | |||
40 | Bu | 993 | 948 | 1.24 | |||
41 | Bu | 503 | 481 | 47.36 | |||
42 | Bu | 130 | 125 | 8.50 |
A | B | C |
---|---|---|
0.55480 | 0.03837 | 0.03688 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.547 | 2.626 | 0.000 |
O2 | -1.547 | -2.626 | 0.000 |
C3 | 1.547 | 1.173 | 0.000 |
C4 | -1.547 | -1.173 | 0.000 |
C5 | 0.082 | 0.761 | 0.000 |
C6 | -0.082 | -0.761 | 0.000 |
H7 | 2.490 | 2.932 | 0.000 |
H8 | -2.490 | -2.932 | 0.000 |
H9 | -0.392 | 1.201 | 0.884 |
H10 | -0.392 | 1.201 | -0.884 |
H11 | 0.392 | -1.201 | 0.884 |
H12 | 0.392 | -1.201 | -0.884 |
H13 | -2.042 | -0.755 | -0.889 |
H14 | -2.042 | -0.755 | 0.889 |
H15 | 2.042 | 0.755 | -0.889 |
H16 | 2.042 | 0.755 | 0.889 |
O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 6.0957 | 1.4526 | 4.9000 | 2.3719 | 3.7581 | 0.9908 | 6.8694 | 2.5638 | 2.5638 | 4.0935 | 4.0935 | 5.0109 | 5.0109 | 2.1294 | 2.1294 | O2 | 6.0957 | 4.9000 | 1.4526 | 3.7581 | 2.3719 | 6.8694 | 0.9908 | 4.0935 | 4.0935 | 2.5638 | 2.5638 | 2.1294 | 2.1294 | 5.0109 | 5.0109 | C3 | 1.4526 | 4.9000 | 3.8837 | 1.5222 | 2.5288 | 1.9954 | 5.7577 | 2.1312 | 2.1312 | 2.7840 | 2.7840 | 4.1708 | 4.1708 | 1.1002 | 1.1002 | C4 | 4.9000 | 1.4526 | 3.8837 | 2.5288 | 1.5222 | 5.7577 | 1.9954 | 2.7840 | 2.7840 | 2.1312 | 2.1312 | 1.1002 | 1.1002 | 4.1708 | 4.1708 | C5 | 2.3719 | 3.7581 | 1.5222 | 2.5288 | 1.5300 | 3.2422 | 4.5001 | 1.0950 | 1.0950 | 2.1731 | 2.1731 | 2.7572 | 2.7572 | 2.1524 | 2.1524 | C6 | 3.7581 | 2.3719 | 2.5288 | 1.5222 | 1.5300 | 4.5001 | 3.2422 | 2.1731 | 2.1731 | 1.0950 | 1.0950 | 2.1524 | 2.1524 | 2.7572 | 2.7572 | H7 | 0.9908 | 6.8694 | 1.9954 | 5.7577 | 3.2422 | 4.5001 | 7.6931 | 3.4760 | 3.4760 | 4.7181 | 4.7181 | 5.9099 | 5.9099 | 2.3936 | 2.3936 | H8 | 6.8694 | 0.9908 | 5.7577 | 1.9954 | 4.5001 | 3.2422 | 7.6931 | 4.7181 | 4.7181 | 3.4760 | 3.4760 | 2.3936 | 2.3936 | 5.9099 | 5.9099 | H9 | 2.5638 | 4.0935 | 2.1312 | 2.7840 | 1.0950 | 2.1731 | 3.4760 | 4.7181 | 1.7671 | 2.5257 | 3.0825 | 3.1133 | 2.5592 | 3.0441 | 2.4745 | H10 | 2.5638 | 4.0935 | 2.1312 | 2.7840 | 1.0950 | 2.1731 | 3.4760 | 4.7181 | 1.7671 | 3.0825 | 2.5257 | 2.5592 | 3.1133 | 2.4745 | 3.0441 | H11 | 4.0935 | 2.5638 | 2.7840 | 2.1312 | 2.1731 | 1.0950 | 4.7181 | 3.4760 | 2.5257 | 3.0825 | 1.7671 | 3.0441 | 2.4745 | 3.1133 | 2.5592 | H12 | 4.0935 | 2.5638 | 2.7840 | 2.1312 | 2.1731 | 1.0950 | 4.7181 | 3.4760 | 3.0825 | 2.5257 | 1.7671 | 2.4745 | 3.0441 | 2.5592 | 3.1133 | H13 | 5.0109 | 2.1294 | 4.1708 | 1.1002 | 2.7572 | 2.1524 | 5.9099 | 2.3936 | 3.1133 | 2.5592 | 3.0441 | 2.4745 | 1.7787 | 4.3549 | 4.7042 | H14 | 5.0109 | 2.1294 | 4.1708 | 1.1002 | 2.7572 | 2.1524 | 5.9099 | 2.3936 | 2.5592 | 3.1133 | 2.4745 | 3.0441 | 1.7787 | 4.7042 | 4.3549 | H15 | 2.1294 | 5.0109 | 1.1002 | 4.1708 | 2.1524 | 2.7572 | 2.3936 | 5.9099 | 3.0441 | 2.4745 | 3.1133 | 2.5592 | 4.3549 | 4.7042 | 1.7787 | H16 | 2.1294 | 5.0109 | 1.1002 | 4.1708 | 2.1524 | 2.7572 | 2.3936 | 5.9099 | 2.4745 | 3.0441 | 2.5592 | 3.1133 | 4.7042 | 4.3549 | 1.7787 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | C5 | 105.730 | O1 | C3 | H15 | 112.317 | |
O1 | C3 | H16 | 112.317 | O2 | C4 | C6 | 105.730 | |
O2 | C4 | H13 | 112.317 | O2 | C4 | H14 | 112.317 | |
C3 | O1 | H7 | 108.011 | C3 | C5 | C6 | 111.898 | |
C3 | C5 | H9 | 107.928 | C3 | C5 | H10 | 107.928 | |
C4 | O2 | H8 | 108.011 | C4 | C6 | C5 | 111.898 | |
C4 | C6 | H11 | 107.928 | C4 | C6 | H12 | 107.928 | |
C5 | C3 | H15 | 109.270 | C5 | C3 | H16 | 109.270 | |
C5 | C6 | H11 | 110.667 | C5 | C6 | H12 | 110.667 | |
C6 | C4 | H13 | 109.270 | C6 | C4 | H14 | 109.270 | |
C6 | C5 | H9 | 110.667 | C6 | C5 | H10 | 110.667 | |
H9 | C5 | H10 | 107.591 | H11 | C6 | H12 | 107.591 | |
H13 | C4 | H14 | 107.875 | H15 | C3 | H16 | 107.875 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.566 | |||
2 | O | -0.566 | |||
3 | C | -0.158 | |||
4 | C | -0.158 | |||
5 | C | -0.437 | |||
6 | C | -0.437 | |||
7 | H | 0.345 | |||
8 | H | 0.345 | |||
9 | H | 0.222 | |||
10 | H | 0.222 | |||
11 | H | 0.222 | |||
12 | H | 0.222 | |||
13 | H | 0.186 | |||
14 | H | 0.186 | |||
15 | H | 0.186 | |||
16 | H | 0.186 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.589 | 1.275 | 0.000 |
y | 1.275 | 7.903 | 0.000 |
z | 0.000 | 0.000 | 5.805 |
<r2> | 284.394 |
---|---|
(<r2>)1/2 | 16.864 |